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Haixuan Xu

Associate Professor


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 defect evolution and deformation mechanisms in advanced structural alloys, electromagnetic coupling and flexoelectric effects in heterostructured complex oxides, materials for neuromorphic computing, and mesoscale simulations methods, such as the Self-Evolving Atomistic Kinetic Monte Carlo (SEAKMC) approach. Dr. Xu has authored or co-authored ~50 technical papers and has contributed to over 20 invited presentations at national and international conferences.


  • Defect interaction and radiation effects
  • Deformation mechanism and electronic/magnetic effects on mechanical properties of structural alloys
  • Electromagnetic coupling and flexoelectric effects
  • Materials for neuromorphic computing
  • Mesoscale computational methods


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

Professional Service


  • MRS 
  • TMS 
  • APS 
  • ACerS

Awards and Recognitions

2018 DOE Early Career Award
2018 TCE Professional Promise in Research Award
2017 National Science Foundation (NSF) Early Career Award
2017 MSE Faculty of Excellence in Research
2016 MSE Faculty of Excellence in Teaching

2010-2013 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


  1. L. Zhang, I. Bredeson, A. Birenbaum, P.R.C. Kent, V.R. Cooper, P. Ganesh, H. Xu*, “Oxygen Vacancy Formation Energies in PbTiO3/SrTiO3Superlattices”, Physical Review Materials, (Accepted)
  2. C. Zhang, P.R. Pudasaini, A. Oyedele, A. Ievlev, L. Xu, A. Haglund, J. H. Noh, A. Wong, K. Xiao, T.Z. Ward, D. Mandrus, H. Xu, O. Ovchinnikova, P. Rack, “Ion Migration Studies in Exfoliated 2D Molybdenum Oxide via Ionic Liquid Gating for Neuromorphic Device Applications”, ACS Applied Materials & Interfaces, (Accepted)
  3. T.R. Dasa, L. Hao, J. Yang, J. Liu, H. Xu*, “Strain Effect on Structural and Magnetic Properties of SrIrO3/SrTiO3Superlattice”, Materials Today Physics, 4, 43-49 (2018) DOI: 10.1016/j.mtphys.2018.02.003
  4. L. Hao, D. Meyers, H. Suwa, J. Yang, C. Frederick, T.R. Dasa, G. Fabbris, L. Horak, D. Kriegner, Y. Choi, J.W. Kim, D. Haskel, P. Ryan, H. Xu*, C.D. Batista, M.P.M. Dean, J. Liu, “Giant Magnetic Response of A Two-Dimensional Antiferromagnet”, Nature Physics, (2018) DOI: 10.1038/s41567-018-0152-6
  5. A. Ervin, H. Xu*, “Mesoscale Simulations of Radiation Damage Effects in Materials: a SEAKMC Perspective”, Computational Materials Science, 150, 180-189 (2018) DOI: 10.1016/j.commatsci.2018.03.054
  6. A. Plymill, H. Xu*, “Flexoelectricity in ATiO3(A=Sr, Ba, Pb) Perovskite Oxide Superlattices from Density Functional Theory”, Journal of Applied Physics, 123, 144101 (2018) DOI: 10.1063/1.5018405
  7. I. Bredeson, L. Zhang, P.R.C. Kent, V.R. Cooper, H. Xu*, “Dimensional Control of Defect Dynamics in Perovskite Oxide Superlattices”, Physical Review Materials, 2, 035401 (2018) DOI: 10.1103/PhysRevMaterials.2.035401
  8. L. Casillas-Trujillo, L. Xu, H. Xu*, “Compositional Effects on Ideal Shear Strength in Fe-Cr Alloys”, Journal of Alloys and Compounds 720, 466-472 (2017) DOI: 10.1016/j.jallcom.2017.05.167
  9. T. Chen, L. Tan, Z. Lu, and H. Xu, “The Effect of Grain Orientation on Nanoindentation Behavior of Model Austenitic Alloy Fe-20Cr-25Ni”, Acta Materialia, 138, 83-91 (2017) DOI: 10.1016/j.actamat.2017.07.028
  10. D. Yi, J. Liu, S. Hsu, L. Zhang, Y. Choi, J. Kim, Z. Chen, J.D. Clarkson, C.R. Serrao, E. Arenholz, P.J. Ryan, H. Xu, R.J. Birgeneau, R. Ramesh, “Atomic-Scale Control of Magnetic Anisotropy via Novel Spin–Orbit Coupling Effect in La2/3Sr1/3MnO3/SrIrO3Superlattices”, Proceedings of the National Academy of Sciences, 113, 6397 (2016) DOI: 10.1073/pnas.1524689113

Full list of publications available here.

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