Research
Research Interests
Prof. Du's research group focuses on computational and materials modeling methods to understand the structure and structural origin of properties of glass/amorphous and nanostructured materials. He is also interested in investigating defects, surfaces and interfaces and their effect on material properties for materials with microelectronic, energy, environmental, and biomedical applications.
He and his group use simulation methods such as classical and ab initio molecular dynamics simulations, Density Functional Theory (DFT) calculations, and Monte Carlo simulations. His computational and modeling investigations are usually integrated or in close connection with experimental efforts, either in his own group or with collaborators. He is interested in developing empirical potentials for the modeling of oxide glass/ceramics and related materials, developing Reverse Monte Carlo and Kinetic Monte Carlo methods to study complex structures and chemical reactions.
Current research topics
- Structure and dissolution mechanism of bioactive glasses (supported by NSF)
Local environment of strontium in 45S5 bioglass from MD simulations.
Strontium ions are coordinated by seven oxygen ions and have similar
local structure to calcium ions in these glasses.
(Y. Xiang and J. Du, Chem. Materials, 2011)
- Mechanism of plasma / dielectric surface interaction (supported by SRC, in collaboration with Prof. J. Kelber - UNT Chemistry)
Thermal atomic oxygen attack on organosilicate model system
(TMCTS)
from ab initio MD simulations. Atomic oxygen attack lead
to reaction to form methyl radical and Si-O dangling bond.
(M. Chaudhari, J. Du, S. Behera, S. Manandhar, S. Gaddam,
J. Kelber, Appl. Phys. Lett. 94 (2009) 204102)
- Structure and optical properties of rare earth doped oxide glasses
(supported by ARFL, in collaboration with Prof. C. Pantano - Penn State)
Cerium coordination environments in phosphosilicate glasses.
(a) Ce4+ (b) Ce3+ (c) Ce3+ first and second coordination shell from MD simulations.
Ce3+ (a) has a higher coordination number and longer average bond
length than
Ce4+. Interestingly, cerium ions are preferentially surrounded by phosphorus ions
in the second coordination shell.
(J. Du, L. Kokou, J. L. Rygel, Y. Chen, C. G. Pantano,
R. Woodman, J. Belcher, J. Am. Ceram. Soc., 2011)
- Electronic properties and atomic structures of metalaromatic molecular crystals for flexible electronics (supported by NSF, in collaboration with Prof. M. Omary - UNT Chemistry)
- Site occupancy in nickel based super alloys (supported by AFRL, in collaboration with Prof. R. Banerjee - UNT MSE)
- Catalytic reactions of transition metal oxides (supported by DOE, in collaboration with Prof. T. Cundari - UNT Chemistry)
   
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