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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.


  • Computational Materials Science

  • Density Functional Theory and Atomistic Simulations 

  • 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

Chancellor’s Award of Professional Promise in Research and Creative Achievement, UTK, 2020 

Emerging Investigator, Journal of Materials Chemistry C, 2019 

Faculty of Excellence in Research, Department of Materials Science and Engineering, UTK, 2019 

Department of Energy (DOE) Early Career Award, 2018 

TCE Professional Promise in Research Award, Tickle College of Engineering, UTK, 2018 

National Science Foundation (NSF) Early Career Award, 2017 

Faculty of Excellence in Research, Department of Materials Science and Engineering, UTK, 2017 

Faculty of Excellence in Teaching, Department of Materials Science and Engineering, UTK, 2016 


  1. S. Hayakawa, J. Isaacs, H.R. Medal, H. Xu"Atomistic modeling of meso-timescale processes with SEAKMC: A perspective and recent developments", Computational Materials Science 194, 110390, DOI:10.1016/j.commatsci.2021.110390

  2. S. Hayakawa, H. Xu"Temperature-dependent mechanisms of dislocation–twin boundary interactions in Ni-based equiatomic alloys", Acta Materialia 211, 116886, DOI: 10.1016/j.actamat.2021.116886

  3. J. Yang, L. Hao, D. Meyers, T. Dasa, L. Xu, L. Horak, P. Shafer, E. Arenholz, G. Fabbris, Y. Choi, D. Haskel, J. Karapetrova, J. Kim, P. J Ryan, H.X Xu, C. D. Batista, M. PM Dean, J. Liu “Strain-Modulated Slater-Mott Crossover of Pseudospin-Half Square-Lattice in (SrIrO3)1/(SrTiO3)1 Superlattices”, Physical Review Letters, 124, 177601, DOI: 10.1103/PhysRevLett.124.177601

  4. D. Yi, Y. Wang, O. MJ van ʼt Erve, L. Xu, H. Yuan, M. J Veit, P. P Balakrishnan, Y. Choi, A. T N’Diaye, P. Shafer, E. Arenholz, A. Grutter, H.X. Xu, P. Yu, B. T Jonker, Y. Suzuki, “Emergent electric field control of phase transformation in oxide superlattices”, Nature communications, 11, 1, DOI: 10.1038/s41467-020-14631-3

  5. T. Dasa, L. Hao, J. Liu, and H.X.Xu*, “Revealing Large Magnetoelectric Coupling in Iridate-Oxide based Superlattices”, Journal of Materials Chemistry C, 7, 13294 (2019), DOI: 10.1039/C9TC04466C

  6. L. Casillas-Trujillo, A.S. Ervin, L. Xu, A. Barashev, H. Xu*, “Dynamics of Interaction between Dislocations and Point Defects in bcc Iron”, Physical Review Materials, 2, 103604, (2018) DOI: 10.1103/PhysRevMaterials.2.103604

  7. T.R. Dasa, L. Hao, J. Yang, J. Liu, H. Xu*, “Strain Effect on Structural and Magnetic Properties of SrIrO3/SrTiO3 Superlattice”, Materials Today Physics, 4, 43-49 (2018) DOI: 10.1016/j.mtphys.2018.02.003

  8. 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

  9. 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

  10. 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

Full list of publications available here.

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