Overview
Dr. Bai's research group focuses on using multiscale (atomistic to mesoscale) modeling approaches to study a wide range of materials science problems. Currently the primary focus is on modeling the radiation effects and physical property degradation in nuclear materials.
Dr. Bai is conducting research in the following areas:
The schematic below illustrates the group's multiscale modeling strategy for nuclear materials research. A similar approach will also be used for non-nuclear materials research.
Dr. Bai's research group focuses on using multiscale (atomistic to mesoscale) modeling approaches to study a wide range of materials science problems. Currently the primary focus is on modeling the radiation effects and physical property degradation in nuclear materials.
Dr. Bai is conducting research in the following areas:
- Radiation effects in metallic alloys and ceramics
- Defect and microstructural evolution under radiation
- Thermal transport in ceramics
- Mechanical behavior of materials
- Solid-liquid phase transformations
- Granular materials modeling
- Battery and solar cell materials
The schematic below illustrates the group's multiscale modeling strategy for nuclear materials research. A similar approach will also be used for non-nuclear materials research.
DFT - Density Functional Theory. MD - Molecular Dynamics. AMD - Accelerated Molecular Dynamics. PF - Phase Field. KMC - Kinetic Monte Carlo. CD - Cluster Dynamics.
A few examples of recent research:
Radiation damage evolution in nanocrystalline materials
By molecular dynamics and temperature accelerated dynamics
[X. M. Bai, A. F. Voter, R. G. Hoagland, M. Nastasi, and B. P. Uberuaga, Science, 327, 1631
(2010)]
By molecular dynamics and temperature accelerated dynamics
[X. M. Bai, A. F. Voter, R. G. Hoagland, M. Nastasi, and B. P. Uberuaga, Science, 327, 1631
(2010)]
Microstructure-dependent thermal transport in UO2
By Marmot-based mesocale modeling and molecular dynamics
[X. M. Bai, M. R. Tonks, Y. Zhang, J. D. Hales, Journal of Nuclear Materials 470, 208 (2016)]
By Marmot-based mesocale modeling and molecular dynamics
[X. M. Bai, M. R. Tonks, Y. Zhang, J. D. Hales, Journal of Nuclear Materials 470, 208 (2016)]
Thermal gradient driven grain boundary migration in UO2
By molecular dynamics
[X. M. Bai, Y. Zhang, M. R. Tonks, Acta Materialia 85, 95-106 (2015)]
By molecular dynamics
[X. M. Bai, Y. Zhang, M. R. Tonks, Acta Materialia 85, 95-106 (2015)]
Radiation-induced precipitation of Cu clusters in Fe and
radiation hardening
By cluster dynamics
[X.M. Bai, H. Ke, Y. Zhang, B.W. Spencer, Journal of Nuclear Materials 495, 442-454
(2017).]
radiation hardening
By cluster dynamics
[X.M. Bai, H. Ke, Y. Zhang, B.W. Spencer, Journal of Nuclear Materials 495, 442-454
(2017).]
Misorientation-dependent grain boundary thermal
(Kapitza) resistence in CeO2
By molecular dynamics
[A. Chernatynskiy*, X. M. Bai*, J. Gan, International Journal of Heat and Mass
Transfer 99, 461-469 (2016) (*Authors contributed equally)]
(Kapitza) resistence in CeO2
By molecular dynamics
[A. Chernatynskiy*, X. M. Bai*, J. Gan, International Journal of Heat and Mass
Transfer 99, 461-469 (2016) (*Authors contributed equally)]
Strain effects on the corrosion kinetics of Zr cladding
By temperature accelerated dynamics
[X. M. Bai, Y. Zhang, M. R. Tonks, Physical Chemistry Chemical Physics 15, 19438
(2013)]
By temperature accelerated dynamics
[X. M. Bai, Y. Zhang, M. R. Tonks, Physical Chemistry Chemical Physics 15, 19438
(2013)]
Defect cluster diffusion mechanisms in UO2
By temperature accelerated dynamics
[X. M. Bai, A. El-Azab, J. Yu, T. R. Allen, Journal of Physics: Condensed Matter 25, 015003 (2013)]
By temperature accelerated dynamics
[X. M. Bai, A. El-Azab, J. Yu, T. R. Allen, Journal of Physics: Condensed Matter 25, 015003 (2013)]
Effects of doping and defects on the properties of
complex battery and solar cell materials
By density functional theory (DFT) calculations
complex battery and solar cell materials
By density functional theory (DFT) calculations