Jincheng Du

Jincheng Du
Associate Department Chair for Graduate Program
Discovery Park E124
  • Education

    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

  • Biography

    Dr. Jincheng Du is a Professor in the Department of Materials Science and Engineering of University of North Texas, Denton, Texas. 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 currently serves as the Graduate Advisor and graduate program director of the same department. Dr. Du’s research expertise lies in atomistic computer simulations of glass, ceramics, and nanostructured materials. He is the Chair of Technical Committee on atomistic simulation and modeling of glasses of International Commission of Glass (ICG). Dr. Du’s research has been funded by NSF, DOE, AFRL and SRC (with over $5M total external funding). He has published over 100 peer reviewed papers and proceeding papers. He recently co-authored a book on Molecular dynamics simulations of amorphous materials in the Springer Series of Material Science in 2015. Dr. Du is a frequent speaker on the topic in national and international conferences and has made over 45 invited talks and seminars. Dr. Du is the recipient of Early Career Award of Research and Creativity of UNT in 2012 and Faculty Research Award of the College of Engineering in 2016.

  • Research

    Research Interests

    Prof. Du's research focuses on using computer simulations and materials modeling methods, often in combination with advanced materials characterizations, to understand the structure and structural origin of properties of materials with complex structures. He is interested in studies of glasses, ceramics, and nanostructured materials, as well as defects, surfaces and interfaces in these materials with microelectronic, energy, environmental, and biomedical applications. His current interests include bioactive glasses, nuclear waste glasses, glass corrosion, solid state electrolytes, low-k dielectrics, and electronic ceramics.

    Prof. Du uses atomistic computer simulation methods such as classical and ab initio molecular dynamics simulations, first principles calculations, and Monte Carlo simulations. He is interested in developing empirical potentials for the modeling of oxide glass/ceramics and related materials, developing Monte Carlo and Kinetic Monte Carlo methods to study complex structures and chemical reactions. His computational and modeling investigations are usually integrated with experimental studies, either in his own group or with collaborators. He is also interested in applying Integrated Computational Material Engineering (ICME) and Materials Genome based approaches in material discovery and material design.

    Current Projects:

    1. DOE Energy Frontier Research Center (EFRC) Center for Performance and Design of Nuclear Waste Forms and Containers (2016-2020).
    2. Understanding Fundamental Science Governing the Development and Performance of Nuclear Waste Glasses, Department of Energy (DOE), (2016-2019).
    3. Understanding Composition-Structure-Chemical Durability Relationships in Multicomponent Oxide Glasses: Influence of Mixed Network Former EffectNational Science Foundation (NSF), (2015-2019).
    4. Molecular Dynamics Based Simulations of Bulk/Interfacial Structures and Diffusion Behaviors in Nuclear Waste Glasses”, Department of Energy (DOE) (2014-2017).
    5.  Impact of Mixed Network Formers on the Structure and Properties of Oxide Glasses, National Science Foundation (NSF), (2011-2016).
    6.  Work function Modification of ZnO Anodes for Second Generation OLEDs, National Science Foundation (NSF), (2012-2016).
    7. VUV/Plasma Effects on OSG and Engineering Amorphous Materials: A Combined Experiment and ab initio Simulation Approach on Pore Sealing and Materials Modification, Semiconductor Research Cooperation (SRC),(2012-2015). 
  • Publications

    Book and Book Chapters

    1. C. Massobrio, J. Du, P. S. Salmon, M. Bernasconi, “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). [book webpage]
    2. J. Du, “Challenges in molecular dynamics simulations of multicomponent oxide glasses”, pp157-177, in “Molecular Dynamics Simulations of Disordered Materials: from Network Glasses to Phase-Change Memory Alloys”, Springer Series in Material Science, Vol. 215, Springer, (2015).
    3. J. Du, “Molecular dynamics simulations of oxide glasses”, Springer Handbook of Glass, Springer. In press (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, 30 185403 pp 1-11 (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, in press. [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, in press (2018). [abstract]
    12. 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).


    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 (2017) 18671-18684. [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, published online (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, published online, DOI: 10.1111/jace.14987 (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). [open access]


    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]


    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]


    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]


    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]


    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]


    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]


    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]


    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 3atomic 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]


    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]


    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]


    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).
  • Professional Experience


    • Sept. 2017 - present  Professor, Department of Materials Science and Engineering, University of North Texas, Denton, TX
    • May 2017 - present  Associate Chair of Graduate Program, Department of Materials Science and Engineering, University of North Texas, Denton, TX
    • 2012 - 2017  Associate Professor with Tenure, Department of Materials Science and Engineering, University of North Texas
    • 2007 - 2012  Assistant Professor, Department of Materials Science and Engineering, University of North Texas
    • 2006 - 2007  Research Associate, Department of Chemical Engineering, University of Virginia
    • 2004 - 2006  Postdoc Research Associate, Chemical and Materials Science Division, Pacific Northwest National Lab
    • 1995 - 1999  Lecturer, Research staff, State Key Lab of Advanced Technology for Materials, Synthesis and Processing, Wuhan University of Technology


    • Associate Editor, Frontiers in Materials: Glass Science
    • International Advisory Board, Materials Research Express, Institute of Physics (IOP)
    • Editorial Board Member, NPJ Materials Degradation
    • Chair of Technical Committee TC27 "Atomistic Modelling and Simulation of Glass," International Commission on Glases (ICG). (2011-)
    • Vice Chair, Glass and Optical Materials Division, American Ceramic Society 
    • Program Chair, Glass and Optical Materials Division 2018 meeting, San Antonio ,Texas
    • July 2017, Lead organizer, 3r International Workshop on Challenges of Molecular Dynamics Simulations of Glass and Amorphous Materails,  Sao Carlos Brazil
    • May 2016 Session co-organizer and co-chair, “Computational and theoretical studies of glasses”, American Ceramic Society Glass and Optical Materials Division annual meeting, Madison, WI.
    • Sept 2015 Scientific Committee and session chair, XIV International Conference on Physics of Non-Crystalline Solids, Niagara Falls, NY.
    • July 2015 Session Chair, 2nd International Workshop on Laser and Ion Beams Interactions with Materials, Chengdu, China.
    • June 2015 Co-organizer, 2nd International Workshop on Challenges of Atomistic Simulations of Glass and Amorphous Materials, Wuhan, China.
    • May 2015 Session organizer and Chair, “Modeling and Simulation of Glasses”, 2nd Joint AcerS GOMD – DGG conference on Glass and Optical Materials.
    • Sept 2014 Session Chair, Superalloys, 2nd International Conference on Metallic Materials and Processing, Las Vegas, NV.
    • Aug 2014 Session Chair, Crystallization in glasses, International Symposium of Non-Oxide and New Optical Glasses (ISNOG), Jeju, Korea.
    • May 2014 Session Chair, Computational Simulations, 1st Joint Meeting of DGG - ACerS Glass and Optical Materials Division Meeting, Aachen, Germany.
    • May 2014 Co-organizer, ES14: The 26th Annual Workshop on Recent Developments in Electronic Structure Theory, Denton, Texas
    • June 2013 Session Chair and Organizer, “Modeling and Simulation of Glasses” session, Pacific Rim Conference of Ceramic and Glass Technologies, San Diego, CA
    • Feb 2013 Session Chair, Global Graduate Research Forum, Denton, Texas.
    • Jan 2013 Session chair and discussion leader, Engineering Conference International (ECI) Functional Glasses for Energy and Information Applications, Sicily, Italy.
  • Honors and Awards
    • 2016,  Faculty Research Award, College of Engineering, UNT
    • 2015,  Guest Professor, Meiji University, Japan
    • 2014,  Visiting Professor, University of Modena and Reggio Emilia, Italy
    • 2012,  Early Career Award for Research and Creativity, University of North Texas
    • 2009,  Alpha Sigma Mu
    • 2003,  Outstanding Leadership Award of Student Organizations, Alfred University
    • 1997,  Science and Technology Progress Award, Department of Education
    • 1995,  Excellent Thesis Award, Wuhan University of Technology
  • Groups