The University of Tennessee, Knoxville


Dr. Haixuan Xu


Assistant Professor

Ph.D., Florida From Electronic Structure of Point Defects to Physical Properties of Complex Materials using Atomic-Level Simulations

Brief Bio

Dr. Xu earned his bachelor's degree in Metallic Materials Engineering from the Dalian University of Technology (China) in 2005, and his M.S. and Ph.D. in Materials Science and Engineering from the University of Florida in 2008 and 2010, respectively. His dissertation research focuses on point defect interaction and evolution as well as their effects on mechanical properties, ferroelectricity, and transport properties of materials using ab initio and molecular dynamics simulations. In 2010, Dr. Xu joined Center of Defect Physics in Structural Materials, which is an Energy Research Frontier Center at the Oak Ridge National Laboratory, as a postdoctoral researcher where he worked on new kinetic Monte Carlo methods extending the time scale of traditional atomistic simulations to investigate long-term defect dynamics in advanced structural alloys. In 2013 Dr. Xu joined the faculty at the University of Tennessee and is investigating point defect evolution and impurity segregation in advanced alloys, defect-dislocation interaction and dislocation dynamic behavior in materials, and surface/interface effects on flexoelectricity. Dr Xu has authored or co-authored ~20 technical papers and has contributed to over 20 technical presentations at national and international conferences.  

Research Areas

Selected Awards and Honors

2010 CDP Fellowship, Center of Defect Physics in Structural Materials, ORNL
2004 Meritorious Winner of Mathematical Contest in Modeling
2003 National First Prize of China Undergraduate Mathematical Contest in Modeling
2003 Innovation Fellowship, Dalian University of Technology

Professional Activities

Selected Publications

H.X. Xu, R.E. Stoller, Y.N. Osetsky, D. Terentyev, "Solving the Puzzle of <100> Interstitial Loop Formation I bcc Iron", Physical Review Letters, 110, 265503 (2013)

G. Stone, D. Lee, H.X. Xu, S.R. Phillpot, V. Dierolf, "Local Probing of the Interaction between Intrinsic Defects and Ferroelectric Domain Wall in
Lithium Niobate", Applied Physics Letter, 102, 042905 (2013)
H.X. Xu, Y.N. Osetsky, R.E. Stoller, "Self-Evolving Atomistic Kinetic Monte Carlo: Development and Application", Journal of Physics: Condensed Matter 24,375402 (2012)

H.X. Xu, Y.N. Osetsky, R.E. Stoller, "Cascade Annealing Simulations of BCC Iron using Object Kinetic Monte Carlo", Journal of Nuclear Materials 423, 102 (2012)

H.X. Xu, Y.N. Osetsky, R.E. Stoller, "Simulating Complex Atomistic Processes: On-the-Fly Kinetic Monte Caro Scheme with Selective Active Volume", Physical Review B, Brief Reports, 84, 132103 (2011)

D. Lee, H.X. Xu, V. Dierolf, V. Gopalan and S. R. Phillpot, "Shape of Ferroelectric Domains in LiNbO3 and LiTaO3 from Defect/Domain Wall Interaction", Applied Physics Letters 98, 092903 (2011)

H.X. Xu, A. Chernatynskiy, D. Lee, S. B. Sinnott, V. Gopalan, V. Dierolf and S. R. Phillpot, "Stability and Charge Transfer Levels of Extrinsic Defects in LiNbO3", Physical Review B 82, 184109 (2010)

H.X. Xu, D. Lee, S. B. Sinnott, V. Gopalan, V. Dierolf and S. R. Phillpot "Structure and Diffusion of Intrinsic Defect Complexes in LiNbO3 from DFT Calculations", J. Phys.: Condens. Matter 22, 135002 (2010)

D. Lee , R. K. Behera, P. Wu, H.X. Xu , S. B. Sinnott, S. R. Phillpot, L. Q. Chen, and V. Gopalan "Mixed Bloch-Néel-Ising Character of 180° Ferroelectric Domain Walls", Physical Review B, Rapid Communication, 80, 060102(R) (2009)

H.X. Xu, D. Lee, J. He, S. B. Sinnott, V. Gopalan, V. Dierolf and S. R. Phillpot, "Stability of Intrinsic Defects and Defect Clusters in LiNbO3 from Density Functional Theory Calculations", Physical Review B 78, 174103 (2008)

Contact Dr. Xu
337 Ferris Hall
Department of Materials Science and Engineering University of Tennessee Knoxville, TN 37996-2200
Tel: (865) 974-6183


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