Jincheng Du

Ph.D. (Ceramics) New York State College of Ceramics, Alfred University, 2004
M.S. (Inorganic Materials) Wuhan University of Technology, 1995
B.S. (Material Science) Wuhan University of Technology, 1992

Dr. Jincheng Du is a University Distinguished Research Professor and Professor of Materials Science and Engineering at University of North Texas. He currently serves as the Interim Associate Dean for Research of the College of Engineering at UNT. Dr. Du received his Ph.D. in Ceramics from New York State College of Ceramics at Alfred University in 2004. He subsequently worked as a postdoctoral fellow at Pacific Northwest National Laboratory (PNNL) and later as a research associate at University of Virginia. He joined the MSE Department of UNT as a faculty member in 2007 and served as the Graduate Advisor and later Associate Department Chair for Graduate Program (2012-2019). Dr. Du’s research expertise lies in atomistic computer simulations of glass, ceramics, and nanostructured materials. He develops empirical potentials and computational tools to study glass, amorphous and nanostructured materials to understand their structure, surfaces, and interfaces. His current research topics include composition-structure-property relations of bioactive glasses, glass for nuclear waste immobilization, glass-water interactions and corrosion behaviors, glass-crystal interfaces and defects in ceramics and nanostructured materials. He is the Chair of Technical Committee on atomistic simulation and modeling of glasses of International Commission of Glass (ICG) and past Chair of the Glass and Optical Materials Division of the American Ceramic Society. Dr. Du’s research has been funded by NSF, DOE (ARPA-E, EFRC, NEUP), AFRL, ARL, SRC and industry (with over $18M total external funding, his portion $6M). He has published over 220 peer reviewed papers and 20 proceeding papers. He has also published two books and seven book chapters. Dr. Du is a frequent speaker on the topic in national and international conferences and has made over 90 plenary, invited talks or seminars. Dr. Du is the recipient of Early Career Award of Research and Creativity of UNT, Faculty Research Award of the College of Engineering , and Research Leadership Award of UNT . He is also a recipient of the Fulbright US Scholar Award, Gordon Fulcher Distinguished Scholar of Corning Inc., and the W.E.S. Turner Award of International Commission on Glass. Dr. Du is an elected Fellow of the American Ceramic Society and the American Society of Materials (ASM International).

Research Interests

Prof. Du's research focuses on studying of structures of glass and amorphous materials, structure-property relations, defects and interfaces, ion diffusion, radiation effects and corrosion of materials for energy, biomedicine, microelectronics, and environmental applications by combining methods of atomistic simulations and advanced characterizations. His main research areas are summarized below. For more details, please visit the group website: Functional Glasses and Materials Modeling Laboratory ( FGM²L) at glasssimulations.unt.edu.

Atomistic computer simulations of material behaviors

Potential development for atomistic simulations of glass and ceramics

Interatomic potentials are critical to atomistic simulations of materials. Our group develop interatomic potentials for silicate, borosilicate, and phosphosilicate glasses, as well as reactive potentials to study glass-water interactions, through empirical fitting and QM calculations.

• 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).
• 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, 453 177-194 (2016).
• 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]

Glass structure and structure-property relations

Glass materials have many unique properties such as optical, dielectric, mechanical and others but the structure of glass lacks long range order hence defies any single experimental characterizations. We utilize both classical and ab initio based materials simulations to study the complex glass structures and structure-property relations of glass materials.

• 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]
• 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]
• 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]
• 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]

Simulations of glass corrosion and glass-environment interactions

Glass corrosion and glass–environment interactions play an important role from glass processing, packaging, to glasses for biomedical and nuclear waste disposal applications. MD simulations with reactive potentials and MC simulations were used to understand the corrosion mechanisms in glass materials.

• L. Deng, K. Miyatani, M. Suehara, S. Amma, M.Ono, S. Urata, J. Du, “Ionexchange mechanisms and interfacial reactions of sodium silicate glasses in aqueous enviornments from reactive molecular dynamics simulations”, npj Materials Degradation, 5 1 pp1-13 (2021). [open access]
• 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).
• 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]

Simulations of defect, surface and interface of materials

Defects play an important role in materials properties and behaviors. By using atomistic simulations, we investigate various types defect structures and their effect on electronic, mechanical and other properties

• 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]
• 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]
• 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]

Other simulation methods Monte Carlo, Machine Learning applications in material science

• 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]
• 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]
• 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]

Functional glasses and glass-ceramic materials

Glass for nuclear waste disposal

Vitrification is a widely accepted method to immobilize nuclear waste to provide clean energies and ensure safe environment. We investigate borosilicate, aluminosilicate and other glasses for waste applications by using simulations and experiments. Particularly, we try to understand the structures of these glasses and how they interact with the environment (or the corrosion behaviors).

• 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]
• 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]
• 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]
• 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]

Glass and glass-ceramic solid state electrolytes

All solid state battery is the next generation battery technologies and one of the key material is solid state electrolytes. We investigate glass and glass-ceramic solid state electrolytes by deeper understanding of defect mediated diffusion in these materials.

• P.-H. Kuo, J. Du, “Lithium ion diffusion mechanism and associated defect behaviors in crystalline Li_1+xAl_xGe_2-x(PO₄)₃ solid state electrolytes”, Journal of Physical Chemistry C, 123 27385-27398 (2019). [abstract]
• P.-H. Kuo, J. Du, “Crystallization behavior of Li_1+xAl_xGe_2-x(PO₄)₃ glass-ceramics: Effect of composition and thermal treatment”, Journal of Non-Crystalline Solids, 525 119680 pp1-10 (2019). [abstract]
• 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]
• 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]

Bioactive glasses: synthesis, characterization, and modeling

Bioactive glasses are inorganic glasses that can bond to hard and/or soft tissue and can be applied to various biomedical applications from bone repair, coatings to metallic implants, and scaffolds for tissue engineering

• Y. Xiang and J. Du, "Effect of Strontium Substitution on the Structure of 45S5 Bioglasses", Chemistry of Materials, 23 2703-2717 (2011). [abstract]
•  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]
•  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]
• 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]

Low k dielectric materials: structure, property and plasma etching effect

Low k dielectric materials are used in microelectronics such as very-large-scale integration (VLSI). To the atomic and microstructures of these materials, we use classical and ab initio computer simulations to understand their structure-property relations and processes such plasma etching.

• 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]
• 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]
• 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]
• J. Rimsza, J. Du, “Surface reactions and structural evolution of organosilicate glass under Ar plasma bombardment”, Computational Material Science, 110 287-294 (2015). [abstract]

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