Three book covers side by side

Books and Book Chapters

Books
  1. C. Massobrio, J. Du, P. S. Salmon, M. Bernasconi (Eds), “Molecular Dynamics Simulations of Disordered Materials: from Network Glasses to Phase-Change Memory Alloys”, Springer Series in Material Science, Vol. 215, 529 p, Springer, ISBN 978-3-319-15674-3 (2015). [website]
  2. J. Du, A. N. Cormack (Eds), “Atomistic Simulations of Glasses: Fundamentals and Applications”, ISBN 9781118939062, Wiley, (2022). [website].
Book Chapters
  1. J. Du, “Challenges in molecular dynamics simulations of multicomponent oxide glasses”, in “Molecular Dynamics Simulations of Disordered Materials: from Network Glasses to Phase-Change Memory Alloys”, Springer Series in Material Science, Vol. 215, pp157-180, Springer, ISBN 978-3-319-15674-3 (2015).
  2. J. Du, “Molecular dynamics simulations of oxide glasses”, Springer Handbook of Glass, Eds. J. D. Musgraves, J. Hu, L. Calvez, Springer, pp 1129-1151 ISBN978-3-319-93726-7 (2019).
  3. D. Neuville, T. Charpentier, J. Du, Y. Yue, M. Ren, “Structural characterizations and molecular dynamics simulations of melt, glass and glass fibers”, Fiberglass Science and Technology: Materials Chemistry, Characterizations, Processes, Modeling, Applications, and Sustainability, Ed. H. Li, Springer, pp 89-216 (2021).
  4. Y. Yue, M. Tuheen, J. Du, “Glasses: borosilicate”, Encyclopedia of Materials: Technical Ceramics and Glasses, Eds. S. Hampshire and M. Pomeroy, Elsevier, pp 519-539 (2021).
  5. T. S. Mahadevan, J. Du, “Silica, Silicate, and Alumnosilicate glasses”, in “Atomistic Simulations of Glasses Fundamentals and Applications”, pp186- 223, John Wiley & Sons Inc. (2022).
  6. L. Deng, J. Du, “Borosilicate and Boroaluminosilicate Glasses”, in “Atomistic Simulations of Glasses Fundamentals and Applications”, pp 224-260, John Wiley & Sons Inc. (2022).
  7. J. Du, M. Motorsi, S. Barbi, X. Lu, “Rare Earth and Transition Metal Containing Glasses”, in “Atomistic Simulations of Glasses Fundamentals and Applications”, pp 367-438, John Wiley & Sons Inc. (2022).
  8. J. Zhao, X. Xu, X. Qiao, J. Du, “Fluoride and Oxyfluoride Glasses” in “Atomistic Simulations of Glasses Fundamentals and Applications”, pp 439-463, John Wiley & Sons Inc. (2022).
  9. J. M. Rimsza, T. S. Mahadevan, L. Deng, J. Du, “Simulations of Glass-Water Interactions”, in “Atomistic Simulations of Glasses Fundamentals and Applications”, pp 490-522, John Wiley & Sons Inc. (2022)
  10. J. Du, “Atomistic Simulations of Glass Materials”, in “National Day of Glass”, Eds A. K. Varshneya, M. K. Choudhary, L. D. Pye, pp 50-55, American Ceramic Society (2022).
  11. J. Du, “Glass: a window to the future”, in “National Day of Glass”, Eds A. K. Varshneya, M. K. Choudhary, L. D. Pye, pp 232, American Ceramic Society (2022).
  12. S. Alhowity, O. Omolere, J. Du, J. Kelber, “Chapter 7: Aspects of oxygen radical interaction with surfaces: effects of relative flux and kinetic energy”, Dynamic Processes in Solids, (ISBN: B978-0-12-818876-7.00013-1), Elsevier (2023).

Peer Reviewed Journal Papers

2024
  1. J. Kalahe, T.S. Mahadevan, X. Lu, J.D. Vienna, B.J. Riley, J. Du, “Insights on the structure and properties of sodium iron phosphate glasses from molecular dynamics simulations”, Journal of Nuclear Materials, 594 155004 pp1-21 (2024). [abstract]
  2. R. Barciela, T. S. Mahadevan, F. Quintero, J. Pou, J. Du, “Size effects on the fracture behavior of amorphous silica from molecular dynamics simulations”, Journal of Non-Crystalline Solids, 631 122935 pp1-11 (2024). [abstract]
  3. X. Lu, J. Vienna, J. Du, “Glass formulation and composition optimization with property models: a review”, Journal of American Ceramic Society, 107 1603-1624 (2024). [abstract]
  4. M.T. Tuheen, M. C. D. Wilkins, J. McCloy, J. Du, “The structures of iron silicate glasses with varying iron redox ratios from molecular dynamics simulations and EXAFS analysis”, Journal of Non-Crystalline Solids, 624 122713 pp1-12 (2024). [abstract]
  5. M. Ren, J. Du, “Effect of compression temperature on the structure and properties of hot compressed sodium borosilicate glasses from molecular dynamics simulations”, Physics and Chemistry of Glass, 65 (2) 45-55 (2024). [abstract]
  6. X. Xu, C. Wang, D. Wang, W. Zheng, Z. Liu, J. Du, X. Qiao, X. Fan, Z. Wang, G. Qian, “A molecular dynamics simulation route towards Eu-doped multicomponent transparent spectral conversion glass-ceramics”, Journal of Rare Earths, in press, (2024). [abstract]
2023
  1. J. Kalahe, T. S. Mahadevan, M. Ono, K. Miyatani, S. Urata, J. Du, “Temperature dependence of interfacial reactions of sodium aluminosilicate glasses from reactive molecular dynamics simulations”, Applied Surface Science, 619 156780 pp1-13 (2023). [abstract]
  2. Y. Shi, Q. Fu, C. Spier, W., M. Vu, W. Xie, J. Du, "Revealing structural role of ZrO2 in silicate glasses from macro-scale property by Rigid-Unit Packing Fraction method", Journal of the American Ceramic Society, 106 1795-1801 (2023). [abstract]
  3. J. Kalahe, T. S. Mahadevan, M. Ono, K. Miyatani, S. Urata, J. Du, “Composition effect on interfacial reactions of sodium aluminosilicate glasses in aqueous solution”, Journal of Physical Chemistry B, 127 269-284 (2023).
  4. X. Lu, L. Deng, S. Gin, B. Parruzot, J. T. Reiser, J. Ryan, J. Vienna, J. Du, “Predicting initial dissolution rates using structural features from molecular dynamics simulations”, Journal of American Ceramic Society, 106 1025-1036 (2023). [abstract]
  5. Y. Zhang, J. Yan, Z. Zhu, F. Wang, L. Deng, D. He, J. Du, Li. Hu, “Development of bromine-related potentials for molecular dynamics simulations of the oxyhalide photo-thermo-refractive glass”, Ceramic International, 49, 26794-26802 (2023). [abstract]
  6. P-H Kuo, N. A. Nathan, M. L. Young, J. Du, “Phase Evolution and Crystallization Mechanism of Glass Ceramic Solid-State Electrolyte from In Situ Synchrotron X-ray Diffraction”, Journal of Physical Chemistry C, 127 17051-17062 (2023). [abstract]
  7. T.S. Mahadevan, J. Du, “Surface reaction, water diffusion and mechanical properties of hydrated nanoporous calcium aluminosilicate gel structures”, Journal of Non-Crystalline Solids, 621 122604 (2023). [abstract]
  8. Z. Li, J. Li, C. Chen, S. Li, S. Li, J. Hu, J.F.S. Christensen, D. Zhou, L.R. Jensen, J. Ni, X. Qiao, J. Du, M.M. Smedskjaer, K. Shinozaki, Y. Zhang, J. Qiu, J. Ren, Y. Yue, “Realizing superior luminescence in oxyfluoride glass-ceramics enhancing nano-micro phase separation”, Advanced Optical Materials, 2301999 pp1-12 (2023). [abstract]
2022
  1. M. Ren, J. Du, “Effect of pressure quenching on the structures and properties of borosilicate glasses: Insights from molecular dynamics simulations”, Journal of Non-Crystalline Solids X, 15 100112 pp1-10 (2022). [open access]
  2. M. I. Tuheen, J. Du, “Effect of Iron Redox Ratio on the Structures of Boroaluminosilicate Glasses”, Journal of American Ceramic Society, 105, 7272-7290 (2022). [abstract]
  3. T. S. Mahadevan, T. Melanie, S. Gin, J.-M. Delaye, J. Du, “Development of Potentials for Molecular Dynamics Simulations of Dry and Hydrated Calcium Aluminosilicate Glasses by Force Matching and Refinement”, Journal of Non-Crystalline Solids, 592, 121746 pp1-11 (2022). [abstract]
  4. M. Tuheen, J. Du, “Effect of modifier cation field strength on the structures of magnesium oxide containing aluminoborosilicate glasses”, International Journal of Applied Glass Science, 13 554-567 (2022). [abstract]
  5. J. Kalahe, M. Ono, S. Urata, J. Du, “Composition dependence of the atomic structures and properties of sodium aluminosilicate glasses: molecular dynamics simulations with reactive and non-reactive potentials”, Journal of Physical Chemistry B, 126, 5326-5342 (2022). [abstract]
  6. K. Furutani, T. Ohkubo, J. Du, K. Ohara, K. Deguchi, S. Ohki, T. Shimizu, Y. Inagaki, R. Matsubara, K. Ishida, “Elucidating the atomic structures of the gel layer formed during aluminoborosilicate glass dissolution: an integrated experimental and simulation study”, Journal of Physical Chemistry C, 126 7999-8015 (2022). [abstract]
  7. J. Kalahe, Y. Onodera, Y. Takimoto, H. Hijiya, M. Ono, K. Miyatani, S. Kohara, S. Urata, J. Du, “Influence of interatomic potential and simulation procedures on the structures and properties of sodium aluminosilicate glasses from molecular dynamics simulations”, Journal of Non-Crystalline Solids, 588 121639 pp1-17 (2022). [abstract]
  8. Z. Li, C. Chen, W. Shen, D. Zhou, L. R. Jensen, X. Qiao, J. Ren, J. Du, Y. Zhang, J. Qiu, Y. Yue, “Transformation from Translucent into Transparent Rare Earth Ions Doped Oxyfluoride Glass-Ceramics with Enhanced Luminescence”, Advanced Optical Materials, 2102713 pp1-9 (2022). [abstract]
  9. S. Urata, T. Miyajima, N. Kayaba, L. Deng, J. Du, “Development of a Force-field for modeling lithium-borosilicate glasses”, International Journal of Applied Glass Science, 13 444-456 (2022). [abstract]
  10. P.-H. Kuo, J. Du, “Effect of boron oxide on mechanical and thermal properties of bioactive glass coatings for biomedical applications”, Journal of American Ceramic Society, 105 3986-4005 (2022). [abstract]
  11. P.-H. Kuo, J. Du, “Atomistic understanding of ion-exchange strengthening of boroaluminosilicate glasses: Insights from molecular dynamics simulations and QSPR analysis”, Journal of Physical Chemistry B, 126 2060-2072 (2022). [abstract]
  12. B.J.A. Moulton, A. Picinin, L. D. Silva, C. Doerenkamp, H. Lozano, D. Sampaio, E.D. Zanotto, J. Du, H. Eckert, P. S. Pizani, “A critical evaluation of barium silicate glass network polymerization”, Journal of Non-Crystalline Solids, 583 121477 pp1-19 (2022). [abstract]
  13. W. Xie, J. Cao, F. Huang, M. Fan, J. Du, S. Xu, J. Zhang, “Surface micron-structure engineering of halide perovskite doped glass-ceramic and its ionic transport application”, ACS Applied Energy Materials, 5 42-51 (2022). [abstract]
  14. C. Zhong, J. Yan, Q, Jiang, C. Chen, S. Yuan, H. Zeng, J. Du, “Experimental characterizations and molecular dynamics simulations of the structures of lead aluminosilicate glasses”, Journal of Non-Crystalline Solids, 576 121252 pp1-10 (2022). [abstract]
  15. M. I. Tuheen, J. Du, “Structural features and rare earth ion clustering behavior in lanthanum phosphate and aluminophosphate glasses from molecular dynamics simulations”, Journal of Non-Crystalline Solids, 578 121330 pp1-11 (2022). [abstract]
  16. P. Lia, X. Xu, J. Zhao, P. Awasthia, X. Qiao, X. Fan, J. Du, G. Qian, “Lanthanide doped fluorosilicate glass-ceramics: A review on experimental and theoretical progresses”, Journal of Rare Earth, 40 169-192 (2022). [abstract]
  17. L. Deng, X. Lu, J. Vienna, J. Du, “Structures of Vanadium-Containing Silicate and Borosilicate Glasses Vanadium Potential Development and MD Simulations”, Journal of Non-Crystalline Solids, 575 121223 pp1-10 (2022). [abstract]
  18. C. Wang, D. Wang, X. Xu, P. Li, J. Zhao,X. Qiao, J. Du, G. Qian and X. Fan, “Transparent glass-ceramics functionalized with EuSiO3 constrained BaF2:Eu2+ nanocrystals: theoretical design and experimental fulfillment towards an efficient spectral converter”, Journal of Materials Chemistry C, 10 16138-16146 (2022). [abstract]
  19. J. Du, R. Youngman, J. Qiu, R. M. Almeida, “A Window to the future: Frontiers of glass research from a world perspective”, Journal of Non-Crystalline Solids: X, 16 100127 (2022). [abstract]
  20. X. Lu, J. Du, “Effects of boron oxide on the structure, properties and bioactivities of bioactive glasses: A review”, Journal of Non-Crystalline Solids X, 16 100118 pp1-17 (2022). [open access]
2021
  1. J. Du, X. Lu, S. Gin, J-M Delaye, L. Deng, M. Taron, N. Bisbrouck, M. Bauchy, J. D. Vienna, “Predicting the Dissolution Rate of Borosilicate Glasses by using QSPR Analysis based on Molecular Dynamics Simulations”, Journal of American Ceramic Society, 104 4445-4458 (2021). [abstract]
  2. L. Deng, K. Miyatani, M. Suehara, S. Amma, M.Ono, S. Urata, J. Du, “Ion exchange mechanisms and interfacial reactions of sodium silicate glasses in aqueous environments from reactive molecular dynamics simulations”, npj Materials Degradation, 5 1 pp1-13 (2021). [open access]
  3. O. Takairo, S. Urata, Y. Imamura, T. Taniguchi, E. Tsuchida, L. Deng, J. Du, “Elucidating the structures and dynamics of lithium borosilicate glasses with ab initio molecular dynamics simulations”, Journal of Physical Chemistry C, 125 [15] 8080-8089 (2021). [abstract]
  4. Y. Zhao, J. Du, C. Xin, C. Zhang, G. Xu, X. Qiao, Y. Liu, S. Peng, G. Han, “A modified random network model for P2O5-Na2O-Al2O3- SiO2 glass studied by molecular dynamics simulations”, RSC Advances, 11 7025-7036 (2021). [abstract]
  5. E. T. Nienhuis, M. Tuheen, J. Du, J. C. McCloy, “In situ pair distribution function analysis of crystallization Fe-silicate melts”, Journal of Material Science, 56 5637-5657 (2021). [abstract]
  6. X. Lu, J. T. Reiser, B. Parruzot, L. Deng, I. M. Gussev, J. C. Neuefeind, T. R. Graham, H. Liu, J. V. Ryan, S. H. Kim, N. Washton, M. Lang, J. Du, J. Vienna, "Effects of Al:Si and (Al+Na):Si Ratios on the Properties of the International Simple Glass, Part II: Structure", Journal of the American Ceramic Society, 104 [1] 183-207 (2021). [abstract]
  7. M. He, J. Jia, J. Zhao, X. Qiao, J. Du, X. Fan, “Glass-ceramic phosphors for solid state lighting: a review”, Ceramic International, 47 2963-2980 (2021). [abstract]
  8. E. T. Nienhuis, M. Tuheen, J. Du, J. C. McCloy, “In situ pair distribution function analysis of crystallization Fe-silicate melts”, Journal of Material Science, 56 5637-5657 (2021). [abstract]
  9. S. Kerisit, T.S. Mahadevan, J. Du, “Patchy Particle Model of Hydrated Amorphous Silica”, Journal of Non-Crystalline Solids, 120555 pp1-8 (2021). [abstract]
  10. X. Lu, L. Deng, J. Du, J. Vienna, “Predicting boron coordination in multicomponent borate and borosilicate glasses using analytical models and machine learning”, Journal of Non-Crystalline Solids, 120490 pp1-9 (2021). [abstract]
  11. F. S. Frankel, J. D. Vienna, J. Lian, X. Guo, S. Gin, S. H. Kim, J. Du, J. V. Ryan, J. Wang, W. Windl, C. D. Taylor, J. Scully, “Recent Advances in Corrosion Science Applicable to Disposal of High-Level Nuclear Waste”, Chemical Review, 121 12327-12383 (2021). [abstract]
  12. J. Zhang, Y. Du, J. Xie, H. Li, J. Han, J. Du, “Effect of ZnO and TiO2 on E-CR fiber glass properties: Raman spectroscopy analysis and statistical modeling of structure-property relations”, Physics and Chemistry of Glasses -European Journal of Glass Science and Technology Part B, 62, 61-72 (2021). [abstract]
  13. T.S. Mahadevan, J. Du, “Atomic and micro-structure features of nanoporous aluminosilicate glasses from reactive potential molecular dynamics simulations”, Journal of American Ceramic Society, 104 229-242 (2021). [abstract]
  14. M. Tuheen, L. Deng, J. Du, “A comparative Study of the Effectiveness of Empirical Potentials for Molecular Dynamics Simulations of Borosilicate Glasses”, Journal of Non-Crystalline Solids, 551 120413 pp1-15 (2021). [abstract]
  15. X. Lu, L. Deng, S. Saslow, H. Liu, C. Benmore, B. Parruzot, J. Reiser, S. Kim, J. Ryan, J. Vienna, J. Du, “Vanadium Oxidation States and Structural Role in Aluminoborosilicate Glasses: An Integrated Experimental and Molecular Dynamics Simulation Study", Journal of Physical Chemistry B, 125 12365-12377 (2021). [abstract]
2020
  1. X. Guo, S. Gin, P. Lei, T. Yao, H. Liu, D. K. Schreiber, D. Ngo, G. Viswanathan, T. Li, S. H. Kim, J. D. Vienna, J. V. Ryan, J. Du, J. Lian, G. S. Frankel, “Self-accelerated corrosion of nuclear waste forms at material interfaces”, Nature Materials, 407 2439 pp1-9 (2020). [abstract]
  2. S. Gin, M. Wang, N. Bisbrouck, M. Taron, X. Lu, L. Deng, F. Angeli, T. Charpentier, J-M. Delaye, J. Du, M. Bauchy, “Can a simple topological-constraints-based model predict the initial dissolution rate of borosilicate and aluminosilicate glasses?”, NPJ Materials Degradation, 4 6 pp1-10 (2020). [open access]
  3. D. Perea, D. Schreiber, J. Ryan, M. Wirth, L. Deng, X. Lu, J. Du, “Tomographic mapping of the nanoscale water-filled pore structure in corroded borosilicate glass”, NPJ Materials Degradation, 4 8 pp1-7 (2020). [open access]
  4. L. Deng, S. Urata, Y. Takimoto, T. Miyjima, S.-H. Hahn, A. van Duin, J. Du, “Structural Features of Sodium Silicate Glasses from Reactive Force Field Based Molecular Dynamics Simulations”, Journal of American Ceramic Society, 103 1600-1614 (2020). [abstract]
  5. D. Ngo, H. Liu, Z. Chen, H. Kaya, T. J. Zimudzi, S. Gin, T.S. Mahadevan, J. Du, S. H. Kim, “Hydrogen bonding interactions of H2O and SiOH on a boroaluminosilicate glass corroded in aqueous solution”, NPJ Materials Degradation, 4 1 pp1-14 (2020). [open access]
  6. X. Lu, J. Du, “Quantitative structure-property relationship (QSPR) analysis of calcium aluminosilicate glasses based on molecular dynamics simulations”, Journal of Non-Crystalline Solids, 530 119772 (2020). [abstract]
  7. H. Liu, S-H Hahn, M. Ren, T. S. Mahadevan, T. M. Gross, J. Du, A.C.T. van Duin, S. Kim, “Searching for correlations between vibrational spectral features and structural parameters of silicate glass network”, Journal of American Ceramic Society, 103 3575-3589 (2020). [abstract]
  8. T.S. Mahadevan, J. Du, “Hydration and Reaction Mechanisms on Sodium Silicate Glass Surfaces from Molecular Dynamics with Reactive Force Fields”, Journal of American Ceramic Society, 102 3676-3690 (2020). [abstract]
  9. X. Guo, S. Gin, P. Lei, T. Yao, H. Liu, D. K. Schreiber, D. Ngo, G. Viswanathan, T. Li, S. H. Kim, J. D. Vienna, J. V. Ryan, J. Du, J. Lian, G. S. Frankel, “Response to: How much does corrosion of nuclear waste matrices matter”, Nature Materials, 19 962-963 (2020). [abstract]
  10. K. Ren, X. Xu, Z. Yao, X. Chen, T. Hu, P. Li, X. Fan, J. Du, X. Qiao and G. Qian, “Temperature dependent molecular fluorescence of [Agm]n+ quantum clusters stabilized by phosphate glass networks”, Physical Chemistry and Chemical Physics, 22 21307-21316 (2020). [abstract]
  11. X. Xu, J. Zhao, X. Chen, Q. Xu, T. Wang, S.-F. Yu, X. Xu, X. Qiao, J. Du, X. Fan, J. Qiu, G. Qian, “Ca2+/Sr2+/Ba2+ Dependent Phase Separation, Nanocrystallization and Photoluminescence in Fluoroaluminosilicate Glass”, Journal of the American Ceramic Society, 103 5796-5807 (2020). [abstract]
  12. K. Almahmoud, T. Mahadevan, N. Barhemmati-Rajab, J. Du, H. Bostanci, W. Zhao, “Investigation of thermal transport properties in pillar-graphene structure using nonequilibrium molecular dynamics simulations”, MRS Communications, 10 506-511 (2020). [abstract]
  13. N. Barhemmati-Rajab, T. S. Mahadevan, J. Du, W. Zhao, “Thermal transport properties enhancement of paraffin via encapsulation into Boron nitride nanotube: A molecular dynamics study”, MRS Communications, 10 475-481 (2020). [abstract]
  14. J. Zhao, E. T. Nienhuis, J. S. McCloy, J. Du, “Structures of fluoride containing aluminosilicate low activity nuclear waste glasses: A molecular dynamics simulations study”, Journal of Non-Crystalline Solids, 550 120379 pp1-10 (2020). [abstract]
  15. K. Almahmoud, T.S. Mahadevan, J. Du, H. Bostanci, W. Zhao, “Investigation of Thermal Transport Properties of Copper-Supported Pillared-Graphene Structure Using Molecular Dynamics Simulations”, MRS Communications, 10 [4] 695-701 (2020). [abstract]
  16. A. Pilli, V. Lee, J. Jones, N. Chugh, J. Du, F. Pasquale, A. LaVoie, J. Kelber, "Influence of O(3P)/O2 flux on the atomic layer deposition of B2O3 using trimethyl borate at room temperature", Journal of Physical Chemistry C, 124 [47] 25846-25858 (2020). [abstract]
  17. J. Du, J. P. Rino, C. Massobrio, A. N. Cormack, “Challenges and opportunities of atomistic simulations for glass and amorphous material”, Journal of Non-Crystalline Solids, 547 120270 pp1-2 (2020). [abstract] Y
  18. S. Gin, X. Guo, J.-M. Delaye, F. Angeli, V. Testud, J. Du, S. Kerisit, S. Kim, and K. Damodaran, “Insights into the mechanisms controlling the residual corrosion rate of borosilicate glasses”, npj Materials Degradation, 4 (1) pp1-9 (2020). [open access]
2019
  1. L. Deng and J. Du, “Development of boron oxide potentials for atomistic computer simulations of multicomponent oxide glasses”, Journal of American Ceramic Society, 102 2482-2505 (2019). [abstract]
  2. X. Lu, M. Ren, L. Deng, C. Benmore, J. Du, “Structure features of ISG borosilicate nuclear waste glasses revealed from high-energy X-ray diffraction and molecular dynamics simulations”, Journal of Nuclear Materials, 515 284-293 (2019). [abstract]
  3. X. Lu, L. Deng, S. Gin, J. Du, “A Quantitative Structure-Property Relationship (QSPR) Analysis of ZrO2-Containing Soda-Lime Borosilicate Glasses”, Journal of Physical Chemistry B, 123 (6) 1412-1422 (2019). [abstract]
  4. W. Sun, J. Du, “Local ordering and interfacial structure between spinel crystal and aluminosilicate glasses from molecular dynamics simulations”, International Journal of Applied Glass Science, 10 41-59 (2019). [abstract]
  5. M. Ren, J. Y. Cheng, S. P. Jaccani, S. Kapoor, R. E. Youngmand, L. Huang, J. Du, A. Goelb, "Composition - structure - property relationships in alkali aluminosilicate glasses: A combined experimental - computational approach towards designing functional glasses", Journal of Non-Crystalline Solids, 505 144-153 (2019). [abstract]
  6. C. Shi, O. L.G. Alderman, D. Berman, J. Du, J. Neuefeind, A. Tamalonis, R. Weber, J. You, C. J. Benmore, “The structure of amorphous and deeply supercooled liquid alumina”, Frontier of Materials: Glass Science, 6 38 (2019). [abstracts]
  7. H. Liu, D. Ngo, M. Ren, J. Du, S. Kim, “Effects of surface initial condition on aqueous corrosion of glass - A study with a model nuclear waste glass”, Journal of American Ceramic Society, 102 1652-1664 (2019). [abstract]
  8. P.-H. Kuo, S. S. Joshi, X. Lu, Y.-H. Ho, Y. Xiang, N. B. Dahotre, J. Du, “Laser coating of bioactive glasses on bioimplant titanium alloys”, International Journal of Applied Glass Science, 10 307-320 (2019). [abstract]
  9. X. Xu, J. Zhao, X. Luo, R. Ma, J. Qian, X. Qiao, J. Du, G. Qian, X. Zhang, X. Fan, “Stabilization of fluorescent [Agm]n+ quantum clusters in multiphase inorganic glass-ceramics for white LEDs”, ACS Applied Nano Materials, 2 [5] 2854-2863 (2019). [abstract]
  10. W. Sun, J. Du, “Interfacial structures of spinel crystals with borosilicate nuclear waste glasses from molecular dynamics simulations”, Journal of American Ceramic Society, 102 4583-4601 (2019). [abstract]
  11. T. S. Mahadevan, W. Sun, J. Du, “Development of Water Reactive Potentials for Sodium Silicate Glasses”, Journal of Physical Chemistry B, 123 4452-4461 (2019). [abstract]
  12. J. Zhao, X. Xu, P. Li, X. Li, D. Chen, X. Qiao, J. Du, G. Qian and X. Fan, “Structural origins of RF3/NaRF4 nanocrystal precipitation from phase separated SiO2-Al2O3-RF3-NaF glasses: a molecular dynamics simulation study”, Journal of Physical Chemistry B., 123 3024-3032 (2019). [abstract]
  13. X. Lu, R. Sun, L. Huang, J. V. Ryan, J. D. Vienna, J. Du, “Effect of vanadium oxide addition on thermomechanical behaviors of borosilicate glasses: Toward development of high crack resistant glasses for nuclear waste disposal”, Journal of Non-Crystalline Solids, 515 88-97 (2019). [abstract]
  14. T. Kaspar, J. Ryan, C. Pantano, J. Rice, C. Trivelpiece, N. Hyatt, C. Corkhill, C. Mann, R. Hand, M. Kirkham, C. Crawford, C. Jantzen, J. Du, X. Lu, M. Harrison, C. Cushman, M. Linford, and N. Smith, "Physical and optical properties of the International Simple Glass", npj Materials Degradation, 3 15 (2019). [open access]
  15. M. Cavillon, B. Faugas, J. Zhao, C. Kucera, B. Kukuoz, P. Dragic, X. Qiao, J. Du, J. Ballato, “Investigation of the structural environment and chemical bonding of fluorine in Yb-doped fluorsilicate glass optical fibers”, Journal of Chemical Thermodynamics, 128 119-126 (2019). [abstract]
  16. X. Lu, J. Kolzow, R. Recuero Chen, J. Du, “Effect of solution condition on hydroxyapatite formation in evaluating bioactivity of B2O3 containing bioactive glasses”, Bioactive Materials, 4 207-2014 (2019). [open access]
  17. J. Zhao, X. Xu, K. Ren, Z. Luo, X. Qiao, J. Du, J. Qiu, X. Fan, G. Qian, “Structural Origins of BaF2/Ba1-xRxF2+x/RF3 Nanocrystals from Phase Separated Fluoroaluminosilicate Glass: A Molecular Dynamic Simulation Study”, Advanced Theory and Simulations, 1900062 pp1-11 (2019). [abstract]
  18. J. D. Clayton, W. S. Rubink, A. Ageh, D. Choudhuri, R. Recuero Chen, J. Du, T. W. Scharf, “Deformation and Failure Mechanics of Boron Carbide-Titanium Diboride Composites at Multiple Scales”, JOM, 71 [8] 2567-2575 (2019). [abstract]
  19. S. Kerisit, J. Du, “Monte Carlo simulations of borosilicate glass dissolution using molecular dynamics generated glass structures”, Journal of Non-Crystalline Solids, 522 119601 pp1-7 (2019). [abstract]
  20. J. Zhao, X. Xu, X. Chen, Q. Xu, X. Qiao, J. Du, X. Fan, G. Qian, “A structure model for phase separated fluoroaluminosilicate glass system by molecular dynamics simulations”, Journal of European Ceramic Society, 39 5018-5029 (2019). [abstract]
  21. M. Fortino, A. Berselli, N. Stone-Weiss, L. Deng, A. Goel, J. Du, A. Pedone, “Assessment of interatomic parameters for the reproduction of borosilicate glass structures via DFT-GIPAW calculations”, Journal of American Ceramic Society, in press 102 7225-7243 (2019). [abstract]
  22. L. Deng, K. Miyatani, S. Amma, M. Suehara, M. Ono, Y. Yamamoto, S. Urata, J. Du, “Reaction mechanisms and interfacial behaviors of sodium silicate glass in aqueous environment from Reactive Force Field based molecular dynamics simulations”, Journal of Physical Chemistry C, 123 [35] 21538-21547 (2019). [abstract]
  23. J. N. Oliver, Y. Su, X. Lu, P.-H. Kuo, J. Du, D. Zhu, “Bioactive glass coatings on metallic implants for biomedical applications”, Bioactive Materials, 4 261-270 (2019). [abstract]
  24. Y. Zhao, J. Du, X. Qiao, X. Cao, C. Zhang, G. Xu, Y. Liu, S. Peng, G. Han, “Ionic self-diffusion of Na2O-Al2O3-SiO2 glasses from molecular dynamics simulations”, Journal of Non-Crystalline Solids, 527 119734 pp1-9 (2019). [abstract]
  25. P.-H. Kuo, J. Du, “Lithium ion diffusion mechanism and associated defect behaviors in crystalline Li1+xAlxGe2-x(PO4)3 solid state electrolytes”, Journal of Physical Chemistry C, 123 27385-27398 (2019). [abstract]
  26. P.-H. Kuo, J. Du, “Crystallization behavior of Li1+xAlxGe2-x(PO4)3 glass-ceramics: Effect of composition and thermal treatment”, Journal of Non-Crystalline Solids, 525 119680 pp1-10 (2019). [abstract]
2018
  1. M. Collin, M. Fournier, T. Charpentier, M. Moskura, L. Deng, M. Ren, J. ‎ Du, and Pierre Frugier, S. Gin, “Structure of international simple glass and properties of passivating layer formed in circumneutral pH conditions”, Nature Partner Journal Materials Degradation, 2 4 (2018). [open access]
  2. L. Deng, J. Du, “Effects of system size and cooling rate on the structure and properties of sodium borosilicate glasses from molecular dynamics simulations”, Journal of Chemical Physics, 148 024504 (2018). [abstract]
  3. N. Stone-Weiss, E. M. Pierce, R. E. Youngman, O. Gulbiten, N. J. Smith, J. Du, A. Goel, “Understanding the structural drivers governing glass - water interactions in borosilicate based model bioactive glasses”, Acta Biomaterilia, 65 436-449 (2018). [abstract]
  4. W. Sun, J. Jha, N. Shepherd, J. Du, “Interface structures of ZnO/MoO3 and their effect on workfunction of ZnO surfaces from first principles calculations”, Computational Material Science, 141 162-269 (2018). [abstract]
  5. B. Dong, E. Echeverria, A. Oyelade, D. Converse, J. Silva, J.M. Rimsza, J. Du, M.S. Drivera, B. Hayworth, N. Shaod, Y. Gaod, Wai-Ning Mei, P.A. Dowben, J.A. Kelber, "Chemical and electronic structure of composite films deposited by plasma-enhanced chemical vapor deposition from orthocarborane and pyridine source compounds", Journal of Electron Spectroscopy and Related Phenomena, 223 21-28 (2018). [abstract]
  6. E. Petracovschi, L. Calvez, L. Cormier, D. Le CoQ, J. Du, “Short and medium range structures of 80GeSe2-20Ga2Se3 chalcogenide glasses”, Journal of Physics Condensed Matter, in press (2018). [abstract]
  7. X. Lu, L. Deng, C. Huntley, M. Ren, P.-H. Kuo, T. Thomas, J. Chen, J. Du, “Mixed network former effect on structure, physical properties, and bioactivity of 45S5 bioactive glasses: an integrated experimental and molecular dynamics simulation study”, Journal of Physical Chemistry B, 122 2564-2577 (2018). [abstract]
  8. Y. Tian, J. Du, D. Hu, W. Zheng, W. Han, “Densification effects on porous silica: a molecular dynamics study”, Scripta Materialia, 149 58-61 (2018). [abstract]
  9. X. Lu, J. Du, “Effect of ZrO2 on the structure and properties of soda-lime silicate glasses from molecular dynamics simulations”, Journal of Non-Crystalline Solids, 491 141-150 (2018). [abstract]
  10. T. S. Mahadevan, J. Du, “Evaluating Water Reactivity at Silica Surfaces Using Reactive Potentials”, Journal of Physical Chemistry C, 122 9875-9885. [abstract]
  11. J. D. Barclay, O. Okobiah, L. Deng, T. Sengphanlaya, J. Du, R. F. Reidy, “High temperature water as a clean and etch of low-k and SiO2 films”, Microelectronic Engineering, 196 54-58 (2018). [abstract]
  12. M. Ren, X. Lu, L. Deng, P-H Kuo, J. Du, “B2O3/SiO2 substitution effect on structure and properties of Na2O-CaO-SrO-P2O5-SiO2 bioactive glasses from molecule dynamics simulations”, Physical Chemistry and Chemical Physics, 20 14090-14104 (2018). [abstract]
  13. G. S. Frankel, J. D. Vienna, J. Lian, J. R. Scully, S. Gin, J. Ryan, J. Wang, S. H. Kim, W. Windl, J. Du, “A comparative review of the aqueous corrosion of glasses, crystalline ceramics, and metals”, Nature Partner Journal Materials Degradation, 2, 15 pp1-17 (2018). [open access]
  14. S. Gin, M. Collin, P. Jollivet, M. Fournier, Y. Minet, L. Dupuy, T. Mahadevan, S. Kerisit, J. Du, “Dynamics of self-organization explains passivation of silicate glasses”, Nature Communications, 9 2169 pp1-9 (2018) [open access]
  15. C. Bonhomme, X. Wang, I. Hung, Z. Gan, C. Gervais, C. Sassoye, J. Rimsza, J. Du, M. E. Smith, J. V. Hanna, S. Sarda, P. Gras, C. Combes, D. Laurencin, “Pushing the limits of sensitivity and resolution for natural abundance 43Ca NMR using ultra-high magnetic field (35.2T), Chemistry Communications, 54 9591-9594 (2018). [abstract]
  16. M. Collin, S. Gin, B. Dazas, T. Mahadevan, J. Du, I. C. Bourg, “Molecular dynamics simulations of water structure and diffusion in a 1 nm diameter silica nanopore as a function of surface charge and alkali metal counterion identity”, Journal of Physical Chemistry C,  122 17764-17776 (2018). [abstract]
  17. S.-H. Han, J. M. Rimsza, L. J. Criscenti, W. Sun, L. Deng, J. Du, T. Liang, S. B. Sinnott, A. C. T. Van Duin, “Development of a ReaxFF Reactive Force Field for NaSiOx/Water systems and its application to sodium and proton self-diffusion”, Journal of Physical Chemistry C, 122, 19613-19624 (2018). [abstract]
  18. S. Gin, J. V. Ryan, S. Kerisit, J. Du, “Simplifying a solution to a complex puzzle”, Nature Partner Journal Materials Degradations, 2 36 (2018). [abstract]
  19. X. Li, D. Chen, F. Huang, G. Chang, J. Zhao, X. Qiao, X. Xu, J. Du, M. Yin, “Phase selective nanocrystallization of NaLnF4 in aluminosilicate glass for random laser and 940 nm LED-excitable upconverted luminescence”, Laser and Photonics Reviews, 12 180030 (2018). [abstract]
2017
  1. X. Lu, L. Deng, P.-H. Kuo, M. Ren, I. Buterbaugh, J. Du, “Effects of Boron Oxide Substitution on the Structure and Bioactivity of SrO-Containing Bioactive Glasses”, Journal of Material Science, 52 8793-8811 (2017). [abstract]
  2. J. Rimsza, J. Du, “Interfacial Structure and Evolution of the Water-Silica Gel System by Reactive Force Field Based Molecular Dynamics Simulations”, Journal of Physical Chemistry C, 121 11534-11543 (2017). [abstract]
  3. W. Sun, J. Du, “Structural stability, electronic and thermodynamic properties of VOPO4 polymorphs from DFT+U calculations”, Computational Material Science, 126 326-335 (2017). [abstract]
  4. Y. Tian, J. Du, W. Han, X. Zu, X. Yuan and W. Zheng, “Thermal conductivity of vitreous silica from molecular dynamics simulations: the effects of force field, heat flux and system size”, Journal of Chemical Physics, 146 054504 pp1-8 (2017). [abstract]
  5. H. Li, T. Charpentier, J. Du, S. Vennam, “Composite Reinforcement: Recent Development of Continuous Glass Fibers”, International Journal of Applied Glass Science, 8 23-36 (2017). [abstract]
  6. M. Ren, L. Deng, J. Du, “Surface structures of sodium borosilicate glasses from molecular dynamics simulations”, Journal of American Ceramic Society, 100 2516-2524 (2017). [abstract]
  7. J. Jha, W. Sun, J. Du, N. Shepherd, “Mechanisms of AZO workfunction tuning for anode use in OLEDs: surface dipole manipulation with plasma treatments versus nanoscale WOx and VOx interfacial layers", Journal of Applied Physics, 121 185304 (2017). [abstract]
  8. N. A. Deskins, J. Du, P. Rao, “The Structure and electronic properties of reduced amorphous titania”, Physical Chemistry and Chemical Physics, 19 18671-18684 (2017). [abstract]
  9. R. Ma , J. Zhao , X. Chen , X. Qiao , X. Fan, J. Du and X. Zhang, “Stabilization of ultra-small [Ag2]2+ and [Agm]n+ nano-clusters through negatively charged tetrahedrons in oxyfluoride glass networks: To largely enhance the luminescence quantum yields”, Physical Chemistry and Chemical Physics, 19 22638-22645 (2017). [abstract]
  10. X. Lu, R., J. Neeway, J. Ryan, J. Du, “Effects of Optical Dopants and Laser Wavelength on Atom Probe Tomography Analyses of Borosilicate Glasses”, Journal of American Ceramic Society, 100 4801-4815 (2017). [abstract]
  11. M. Ren, L. Deng, J. Du, “Bulk, surface structures and properties of sodium borosilicate and boroaluminosilicate nuclear waste glasses from molecular dynamics simulations”, Journal of Non-Crystalline Solids, 476 87-94 (2017). [abstract]
  12. J. Du and J. Rimsza, “Atomistic computer simulations of water interactions and dissolution of inorganic glasses”, Nature Partner Journal Materials Degradations, 1 (1) 16 pp1-12 (2017). [abstract]
2016
  1. J. Du and Y. Xiang, “Investigating the structure-diffusion-bioactivity relationship of strontium containing bioactive glasses using molecular dynamics based computer simulations”, Journal Non-Crystalline Solids, 432 35-40 (2016). [abstract]
  2. J.M. Rimsza, Y. Li, F. Pasquale, J. Kelber and J. Du, “Chemical bonding in carborane/aromatic co-polymers: a first-principles analysis of experimental photoemission spectra”, Molecular Simulations, 4239-46 (2016). [abstract]
  3. S. Chattopadhyay, S. D. Kelly, T. Shibata, M. Balasubramanian, S. G. Srinivasan, J. Du, R. Banerjee, P. Ayyub, “Local structure, composition, and crystallization mechanism of a model two-phase “composite nanoglass”, Journal of Chemical Physics, 144 064503 (2016). [abstract]
  4. J. Rimsza, L. Deng, J. Du, “Molecular dynamics simulations of nanoporous silica and organosilicate glasses using reactive force field (ReaxFF)”, Journal of Non-Crystalline Solids, 431 103-111 (2016). [abstract]
  5. Q. Sun, T. Yang, L. Yang, K. Fan, S. Peng, X. Long, X. Zhou, X. Zu, J. Du, “First-principles study on the adsorption and dissociation of H2 molecules on Be(0 0 0 1) surfaces”, Computational Materials Science, 117 251-258 (2016). [abstract]
  6. J. Gao, R. Ma, J. Zhao, Q. Xu, X. Qiao, J. Du, X. Fan, “Non-bridging oxygen dependent redox and spectroscopic properties of Cu species in phosphosilicate glasses”, Journal of Alloys and Compounds, 664 331-337 (2016). [abstract]
  7. R. Man, J. Gao, Q. Xu, S. Cui, X. Qiao, J. Du and X. Fan, “Eu2+ promoted formation of molecule-like Ag and enhanced white luminescence of Ag/Eu-codoped oxyfluoride glasses”, Journal of Non-Crystalline Solids, 432 348-353 (2016). [abstract]
  8. M. Ren and J. Du, “Structural origin of the thermal and diffusion behaviors of lithium aluminosilicate crystal polymorphs and glasses”, Journal of American Ceramic Society, 99 2823-2833 (2016). [abstract]
  9. W. Sun and J. Du, “Structure, energetics, and electronic properties of stacking fault defects in ilmenite-structured ZnTiO3”, Modeling and Simulation in Materials Science and Engineering, 24 065015 (19pp) (2016). [abstract]
  10. J. Jitendra, R. Santos-Ortiz, W. Sun, J. Du, N. Shepherd, “Electro-optical performance of molybdenum oxide modified AZO anodes in OLEDs: a comparison to ITO”, Materials Express, 6 (3) 289-294 (2016). [abstract]
  11.  X. Lu, J. J. Neeway, J. R. Ryan, J. Du, “Influence of low concentration V and Co oxide doping on the dissolution behaviors of simplified nuclear waste glasses”, Journal of Non-Crystalline Solids, 452, 161-168 (2016). [abstract]
  12. Y. Tian, J. Du, X. Zu, W. Han, X. Yuan, W. Zhang, “UV-induced modification of fused silica, insights from reactive force field based molecular dynamics simulations”, AIP Advances, 6 095312 pp1-6 (2016). [abstract]
  13. J. M. Rimsza, J. Yeon, A.C.T. van Duin, and J. Du, “Water-nanoporous silica interactions: comparison of ReaxFF and ab initio based molecular dynamics simulations”, Journal of Physical Chemistry C, 12024803-24816 (2016). [abstract]
  14. L. Deng and J. Du, “Development of effective empirical potentials for molecular dynamics simulations of the structures and properties of boroaluminosilicate glasses”, Journal of Non-Crystalline Solids, 453177-194 (2016). [abstract]
  15. J. Zhao, R. Ma, X. Chen, B. Kang, X. Qiao, J. Du, X. Fan, U. Ross, C. Roiland, A. Lotnyk, L. Kienle, and X. Zhang, “From phase separation to nano-crystallization in fluorosilicate glasses: structural design of highly luminescent glass-ceramics”, Journal of Physical Chemistry C, 120, 17726-17732 (2016). [abstract]
2015
  1. J. Rimsza, J. Du, “Surface reactions and structural evolution of organosilicate glass under Ar plasma bombardment”, Computational Material Science, 110 287-294 (2015). [abstract]
  2. J. Rimsza, J. Du, “ab initio Molecular Dynamics Simulations of the Hydroxylation of Nanoporous Silica”, Journal of American Ceramic Society, 98 [12] 3748-3757 (2015). [abstract]
  3. S. Kapoor, Â. Semitela, A. Goel, Y. Xiang, J. Du, A. H. Lourenço, D. M. Sousa, P. L. Granja, J. M. F. Ferreira, “Understanding the composition-structure-bioactivity relationships in diopside (CaO•MgO•2SiO2)-tricalcium phosphate (3CaO•P2O5) glass system”, Acta Biomaterilia, 15, 210-226 (2015). [abstract]
  4. W. Sun, Y. Li, J. Jha, N. Shepherd, J. Du, “Effect of surface adsorption and non-stoichiometry on the workfunction of ZnO surfaces: a first principles study”, Journal of Applied Physics, 117, 165304 (2015). [abstract]
  5. J. Jha, R. Santos-Ortiz, J. Du, N. Shepherd, “The influence of MoOx gap states on hole injection from Aluminum doped Zinc Oxide with nanoscale MoOx surface layer anodes for OLEDs”, Journal of Applied Physics, 118 065304 (2015). [abstract]
  6. C. Chen, J. Du, “Lithium Ion Diffusion Mechanism in Lithium Lanthanum Titanate Solid-State Electrolytes from Atomistic Simulations”, Journal of American Ceramic Society, 98, 534-542 (2015). [abstract]
  7. Q. Sun, Y. Ye, T. Yang, L. Yang, S. Peng, X. Long, X. Zhou, X. Zu, J. Du, “ab initio study of intrinsic defects and diffusion behaviors in solid molecular hydrogens”, The European Physical Journal B, 88 [12] 1-8 (2015).
  8. Q. Liu, G. Wu, M. Wang, X. Zhao, and J. Du, “High second-order nonlinearity by p-n junction formation in plasma enhanced chemical vapor deposition deposited hydrogenated amorphous silicon thin films”, Applied Physics Letter, 106, 061905 (2015). [abstract]
  9. Y. Ye, L. Yang, T. Yang, J. Nie, S. Peng, X. Long, X. Zu, J. Du, “ab initio study of structural and mechanical property of solid molecular hydrogens”, The European Physical Journal B 88 161 1-8 (2015). [abstract]
2014
  1. L. B. Skinner, C. J. Benmore, J. K. R. Weber, J. Du, J. Neuefeind, S. K. Tumber, and J. B. Parise, “Low cation coordination in oxide melts”, Physical Review Letter, 112, 157801 (2014). [abstract]
  2. J. K. Jha,  R. Santos-Ortiz , J. Du,  N. D. Shepherd, “Semiconductor to metal transition in degenerate ZnO: Al films and the impact on its carrier scattering mechanisms and bandgap for OLED applications”, Journal of Materials Science: Material for Electronics, 25, 1492-1498 (2014). [abstract]
  3. J. K. R. Weber, C. J. Benmore, L. B. Skinner, J. Neuefeind, S. K. Tumber, G. Jennings, L. J. Santodonato, D. Jin, J. Du, J. B. Parise, “Measurements of liquid and glass structures using aerodynamic levitation and in-situ high energy X-ray and neutron scattering”, Journal of Non-Crystalline Solids, 383 49-51 (2014). [abstract]
  4. J. R. Rimsza, J. Du, “Structural and Mechanical Properties of Nano-porous Silica”, Journal of American Ceramic Society, 97, 772-2781 (2014). [abstract]
  5. W. Sun, V. Ageh, T. Scharf, J. Du, “Experimental and Computational Studies on Stacking Faults in Zinc Titanate”, Applied Physics Letter, 104, 241903 (2014). [abstract]
  6. R. Santos-Ortiz, J. K. Jha, W. Sun, G. Nyandoto, J. Du and N. D. Shepherd, “Defect structure and chemical bonding of p-type ZnO:Sb thin films prepared by pulsed laser deposition”, Semiconductor Science and Technology, 29, 115019 (6pp) (2014). [abstract]
  7. H. Kazi, J. Rimsza, J. Du, J. Kelber, “Ar ions and oxygen plasma interactions of amine terminated organosilicate glass (OSG): a combined experimental and ab initio simulations study”, Journal of Vacuum Science and Technology A, 32, 051301 (7pp) (2014). [abstract]
  8. L. Kokou, J. Du, “Short and medium range structures of Cerium Aluminophosphate Glasses: A Molecular Dynamics Study”, Journal of Non-Crystalline Solids, 403, 67-79 (2014). [abstract]
  9. G. Broglia, C. Mugoni, J. Du, C. Siligardi, M. Montorsi, “Lithium Vanado-Phosphate Glasses: Structure and Dynamics Properties Studied by Molecular Dynamics Simulations”, Journal of Non-Crystalline Solids, 403, 53-61 (2014). [abstract]
  10. J. Rimsza, J. Kelber, J. Du, “Mechanisms of oxygen plasma damage of amine and methyl terminated organosilicate low-k dielectrics from ab initio molecular dynamics simulations”, Journal of Physics D: Applied Physics, 47, 335204 (6pp) 2014. [abstract]
  11. H. Karimi, Y. Zhang, S. Cui, R. Ma, G. Li, Q. Wang, J. Zhao, X. Qiao, J. Du, X. Fan, Spectroscopic properties of Eu-doped oxynitride glass-ceramics for white light LEDs, Journal of Non-Crystalline Solids, 406, 119-126 (2014). [abstract]
2013
  1. M. Chaudhari, J. Tiley, R. Banerjee, J. Du, "Site preference and interaction energies of Co and Cr in gamma prime Ni3AI: a first-principles study”, Modelling and Simulation in Materials Science and Engineering, 21, 055006 (2013). [abstract]
  2. Y. Xiang, J. Du, L. B. Skinner, C. J. Benmore, A. W. Wren, D. J. Boyd and M. R. Towler, "Structure and diffusion of ZnO-SrO-CaO-Na2O-SiO2 bioactive glasses: a combined high energy X-ray diffraction and molecular dynamics simulations study", RSC Advances, 3 5966-5978 (2013). [abstract]
  3. F. L. Pasquale, Y. Li, J. Du. J. Kelber, "Novel alloy polymers formed from ortho-carborane and benzene or pyridine", Journal of Physics Condensed Matter, 25 105801 (8pp) (2013). [abstract]
  4. Y. Xiang, J. Du, M. M. Smedskjaer, J. C. Mauro, “Structure and properties of sodium aluminosilicate glasses from molecular dynamics simulations”, Journal of Chemical Physics, 139, 044507 pp1-17 (2013).[abstract]
  5. Q. Liu, B. Poumellee, R. Cortes and J. Du, “Second harmonic generation in N-doped H:SiO2 films by poling under x-ray irradiation”, Journal of Physics D: Applied Physics, 46 (2013) 505102. [abstract]
  6. C. Zhu, C-C Chen, J. Du, M. R. Sawaya, M. C. Scott, P. Ercius, J. W. Ciston, and J. Miao, “Towards three-dimensional structural determination of amorphous materials at atomic resolution”, Physical Review B, 88, 100201(R) (2013).).[abstract]
2012
  1. L. B. Skinner, C. J. Benmore, J. K. R. Weber, S. Tumber, L. Lazareva, J. Neuefeind, L. Santodonato, J. Du, J. B. Parise, "Structure of Molten CaSiO3: Neutron Diffraction Isotope Substitution with Aerodynamic Levitation and Molecular Dynamics Study", Journal of Physical Chemistry B, 116 13439-13447 (2012). [abstract]
  2. C. Bonhomme, C. Gervais, N. Folliet, F. Pourpoint, C. C. Diogo, J. Lao, E. Jallot, J. Lacroix, J.-M. Nedelec, D. Iuga, J. V. Hanna, M. E. Smith, Y. Xiang, J. Du, and D. Laurencin, "87Sr Solid-State NMR as a Structurally Sensitive Tool for the Investigation of Materials: Antiosteoporotic Pharmaceuticals and Bioactive Glasses", Journal of American Chemical Society, 134 12611-12628 (2012). [abstract]
  3. M. Chaudhari and J. Du, "Reaction mechanisms of oxygen plasma interaction with organosilicate low-k materials containing organic crosslinking groups", Journal of Vacuum Science and Technology A, 30061302 (7pp) (2012). [abstract]
  4. J. Du and Y. Xiang, "Effect of strontium substitution on the structure, ionic diffusion and dynamic properties of 45S5 Bioactive glasses", Journal of Non-Crystalline Solids, 358 1059-1071 (2012). [abstract]
  5. F-L Kuo, Y. Li, M. Solomon, J. Du and N. D. Shepherd, "Work function tuning of zinc oxide films by argon sputtering and oxygen plasma: an experimental and computational study", Journal of Physics D Applied Physics, 45 065301 (7pp) (2012). [abstract]
  6. Q. Liu and J. Du, "Origin of thermally induced second harmonic generation in PbO-B2O3 glasses," Optical Letters 37 860-862 (2012). [abstract]
  7. J. Du, R. Devanathan, L. René Corrales, W. J. Weber, "First-principles calculations of the electronic structure, phase transition and properties of ZrSiO4 polymorphs", Computational and Theoretical Chemistry, 987 62-70 (2012). [abstract]
  8. J. Mauro and J. Du, "Achieving long time scale simulations of glass-forming systems", Computational and Theoretical Chemistry, 987 122-133 (2012). [abstract]
  9. M. Chaudhari, A. Singh, P. Gopal, S. Nag, G.B. Viswanathan, J. Tiley, R. Banerjee and J. Du, "Site occupancy of chromium in the γ'-Ni3Al phase of nickel-based superalloys: a combined 3D atom probe and first-principles study", Philosophical Magazine Letters, 92 495-506 (2012). [abstract]
  10. L. Kokou, J. Du, "Rare Earth Ion Clustering Behavior in Europium Doped Silicate Glasses: Simulation Size and Glass Structure Effect", Journal of Non-Crystalline Solids, 358 3408-2417 (2012). [abstract]
  11. J. Du and C.-H. Chen, "Structure and lithium ion diffusion in lithium silicate glasses and at their interfaces with lithium lanthanum titanate crystals", Journal of Non-Crystalline Solids, 358 3531-3538 (2012).[abstract]
2011
  1. J. A. Johnson, C. J. Benmore, D. Holland, J. Du, B. Beuneu and A. Mekki, "Influence of Rare-earth Ions on SiO2-Na2O-RE2O3 Glass Structure", Journal of Physics: Condensed Matter, 23 065404 (13pp) (2011). [abstract]
  2. Y. Xiang and J. Du, "Effect of Strontium Substitution on the Structure of 45S5 Bioglasses", Chemistry of Materials, 23 2703-2717 (2011). [abstract]
  3. J. Du, L. Kokou, J. R. Rygel, Y. Chen, C. Pantano, R. Woodman and J. Belcher, "Structure of Cerium Phosphate Glasses: Molecular Dynamics Simulations", Journal of American Ceramic Society, 94 2393-2401 (2011). [abstract]
  4. M. Chaudhari and J. Du, "Reaction mechanisms of thermal atomic oxygen interaction with organosilicate low k dielectric materials from ab initio molecular dynamics simulations", Journal of Vacuum Science and Technology A, 29 031303 (6pp) (2011). [abstract]
  5. J. Du and L. Kokou, "Europium Environment and Clustering in Europium Doped Silica and Sodium Silicate Glasses", Journal of Non-Crystalline Solids, 357 2235-2240 (2011). [abstract]
  6. J. L. Rygel, Y. Chen, C. G. Pantano, J. Du, L. Kokou, R. Woodman, and J. Belcher, "Local Structure of Cerium in Aluminophosphate and Silicophosphate Glasses", Journal of American Ceramic Society, 942442-2451 (2011). [abstract]
2010
  1. K. S. Raines, S. Salha, R. L. Sandberg, H. Jiang, J. A. Rodriguez, B. P. Fahimian, H. C. Kapteyn, J. Du and J. Miao, "Three-dimensional Structure Determination from a Single View", Nature 463, 214-217 (2010, DOI:10.1038/nature08705). [abstract]
  2. D. Mei, J. Du and M. Neurock, "First-Principles-Based Kinetic Monte Carlo Simulation of Nitric Oxide Reduction over Platinum Nanoparticles under Lean-Burn Conditions", Industrial and Engineering Chemical Research, 49, 10364-10373 (2010). [abstract]
  3. J. Y. Hwang, A. R. P. Singh,  M. Chaudhari, J. Tiley, Y. Zhu,  J. Du, and R. Banerjee, "Templated Growth of Hexagonal Nickel Carbide Nanocrystals on Vertically Aligned Carbon Nanotubes", Journal of Physical Chemistry C, 114 10424-10429 (2010). [abstract]
  4. J. Du and P. Kroll, "Electronic structure and interfacial properties of germanium nano-clusters embedded in amorphous silica", Journal of Non-Crystalline Solids, 356, 2448-2453, (2010). [abstract]
  5. C.J. Benmore, J.K.R. Weber, M.C. Wilding, J. Du and J.B. Parise, "Temperature dependent structural heterogeneity in calcium silicate liquids", Physical Review B, 82, 224202 (6pp) (2010). [abstract]
2009
  1. M. Chaudhari, J. Du, S. Behera, S. Manandhar, S. Gaddam, and J. Kelber, "Fundamental mechanisms of oxygen plasma-induced damage of ultralow-k organosilicate materials: The role of thermal 3P atomic oxygen", Applied Physics Letter, 94 204102 (3pp) (2009). [abstract]
  2. J. Du, C. Benmore, L. R. Corrales, R. Hart, R. Weber, "A molecular dynamics simulation interpretation of neutron and x-ray diffraction measurements on single phase  Y2O3-Al2O3 glasses", Journal of Physics Condensed Matter, 21 205102 (9pp) (2009). [abstract]
  3. J. Du, "Molecular Dynamics Simulations of the Structure and Properties of Low Silica Yttrium Aluminosilicate Glasses", Journal of American Ceramic Society, 92 87-95 (2009). [abstract]
  4. J. Du, "Molecular Dynamics Simulations of Displacement Cascades in Single and Polycrystalline Zirconia", American Institute of Physics Conference Proceeding, Vol. 1099, 981-984 (2009). [abstract]
2007
  1. F. Gao, J. Du, E. J. Bylaska, M. Posselt, W. J. Weber, "ab initio atomic simulations of antisite pair recovery in cubic silicon carbide", Applied Physics Letters, 90 221915 (2007). [abstract]
  2. J. Du and L. R. Corrales, K. Tsemekhman, J. Bylaska, "Electron, Hole and Exciton Self-trapping in Germanium-doped Silica Glass from DFT Calculations with Self-interaction Correction", Nuclear Instruments and Methods in Physics Research B, 255 188-194 (2007). [abstract]
  3. J. Du and L. R. Corrales, "Understanding Lanthanum Aluminate Glass Structure by Correlating Molecular Dynamics Simulation Results with Neutron and X-Ray Scattering Data", Journal of Non-Crystalline Solids, 353 210-214 (2007). [abstract]
  4. J. Du and L. R. Corrales, "Erbium Implantation in Silica Glass Studied by Molecular Dynamics Simulation", Nuclear Instruments and Methods in Physics Research B, 255 177-182 (2007). [abstract]
  5. R. Devanathan, P. Durham, J. Du, L. R. Corrales, E. M. Bringa, "Molecular Dynamics Simulation of Amorphization of Forsterite by Cosmic Rays", Nuclear Instruments and Methods in Physics Research B, 255 172-176 (2007). [abstract]
2006
  1. J. Du, R. Devanathan, L. R. Corrales, W. J. Webber, and A. N. Cormack, "Short- and Medium-range Structure of Amorphous Zircon from Molecular Dynamics Simulations", Physical Review B, 74 214204 (2006). [abstract]
  2. J. Du and L. R. Corrales, "Characterization of the Structural and Electronic Properties of Crystalline Lithium Silicates from DFT Calculations", Journal of Physical Chemistry B, 110 (45) 22346-22352 (2006). [abstract]
  3. J. Du and L. R. Corrales, "ab initio Molecular Dynamics Study of the Structure, Dynamics, and Electronic Properties of Lithium Disilicate Melt and Glass", Journal of Chemical Physics, 125 114702 (2006). [abstract]
  4. J. Du and L. R. Corrales, "Compositional Dependence of the First Sharp Diffraction Peaks of Alkali Silicate Glasses", Journal of Non-Crystalline Solids, 352 3255-3269 (2006). [abstract]
  5. L. R. Corrales and J. Du, "Characterization of Ion Distributions near the Surface of Sodium Containing and Sodium Depleted Calcium Aluminosilicate Glass Melts", Journal of American Ceramic Society, 8936-41 (2006). [abstract]
2005
  1. L. R. Corrales and J. Du, "Thermal Kinetics of Glass Simulations", Physics and Chemistry of Glasses, 46420-424 (2005). [abstract]
  2. J. Du and L. R. Corrales, "The First Sharp Diffraction Peaks in Silicate Glasses: Structure and Scattering Length Dependence", Physical Review B, 72 092201 (2005). [abstract]
  3. J. Du and A. N. Cormack, "Molecular Dynamics Simulation of the Structure and Hydroxylation of Silica Glass Surface,"Journal of American Ceramic Society, 88 2532-2539 (2005). [abstract]
  4. J. Du and A. N. Cormack, "The Structure of Erbium Doped Sodium Silicate Glasses,"Journal of Non-Crystalline Solids, 351 2263-2276 (2005). [abstract]
  5. J. Walker, A. Michtich, J. Du, N. Karkare, S. Saha, "A Bioglass Based Bone Substitute Material: A Preliminary Study". International Journal of Medical Implants and Devices, 1, 35-38 (2005).
2004 and earlier
  1. J. Du and A. N. Cormack, "The Medium Range Structure of Sodium Silicate Glasses," Journal of Non-Crystalline Solids, 349 66-79 (2004). [abstract]
  2. N. Cormack, J. Du, and T. R. Zeitler, "Sodium Ion Migration Mechanisms in Silicate Glasses Probed by Molecular Dynamics Simulations," Journal of Non-Crystalline Solids, 323 147-154 (2003). [abstract]
  3. J. Du and A. N. Cormack, "Structure Study of Rare Earth Doped Vitreous Silica by Molecular Dynamics Simulation," Radiation Effects & Defects in Solids, 157 789-794 (2002). [abstract]
  4. N. Cormack, J. Du, and Z. R. Todd, "Alkali Ion Migration Mechanisms in Silicate Glasses Probed by Molecular Dynamics Simulations," Physical Chemistry and Chemical Physics, 4 3193-3197 (2002). [abstract]                                                                                                                  
  5. M. Montorsi, C. Leonelli, M. C. Menziani, J. Du, and A. N. Cormack, "Molecular Dynamics Study of Zirconia Containing Glasses," Physics and Chemistry of Glasses, 43 [2] 137-142 (2002). [abstract]
  6. N. Cormack and J. Du, "Molecular Dynamics Simulation of Soda-Lime-Silicate Glasses," Journal of Non-Crystalline Solids, 293-295 283-289 (2001). [abstract]
  7. J. Yu, X. Zhao, J. Du, and W. Chen, "Preparation, Microstructure and Photocatalytic Activity of the Porous TiO2 Anatase Coating by Sol-Gel Processing," Journal of Sol-Gel Science and Technology, 17 [2] 163-171 (2000). [abstract]
  8. J. Du, W. Lin, and X. Zhao, "The Preparation and Optical Properties of Silver Containing Polarizing Glasses," Acta Optica Sinica, 19 [5] 689-693 (1999). [abstract]
  9. J. Zhang, J. Du, X. Zhao, and K. Xie, "Structure Study of Ge-As-Te Glass by X-Ray Diffraction and Reverse Monte Carlo Computer Simulation," Journal of Inorganic Materials, 14 [3] 23-26 (1999).
  10. J. Du, J. Zhang, and X. Zhao, "Structural Study of Chalcogenide Glasses by Reverse Monte Carlo Computer Simulation," Chinese Journal of Materials Research, 12 [2] 191-194 (1998).