Dr. Bai research group
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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:
  • 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. 

Picture
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:

Picture
  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)]





Picture
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)]





Picture
  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)]










Picture
  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).]



Picture
  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)
]






Picture
  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)
]








Picture
  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)]



Picture
         Effects of doping and defects on the properties of
         complex battery and solar cell materials
         By density functional theory (DFT) calculations


© Dr. Xianming (David) Bai
Department of Materials Science and Engineering
Virginia Polytechnic Institute and State University, Blacksburg, VA 24061

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