Tae Wook Heo


Portrait of  Tae Wook Heo
  • Title
    Staff Scientist
  • Email
  • Phone
    (925) 424-3216
  • Organization
    Not Available

Research interests

  • Mesoscale materials theory
  • Computational microstructure science
  • Mesoscale modeling approaches (e.g., phase-field modeling) for simulating materials microstructure evolution during processing or operation
  • Mass transport, heat transport, mechanical responses, and phase transformations in single and polycrystalline materials
  • Microstructure-aware energy storage mechanisms for hydrogen storage and battery materials
  • Microstructure-aware degradation mechanisms for materials for energy and structural applications

Career path

  • Principal Investigator of LLNL LDRD projects
  • Principal Investigator of DOE/EERE-sponsored projects
  • Principal Investigator of JMP-sponsored project
  • Deputy LLNL Lead of DOE/EERE-sponsored HyMARC consortium
  • Thrust Leads/Task Leads/Lead Co-I of multiple LLNL LDRD and DOE/EERE-sponsored projects
  • Mentor/Advisor of postdocs, intern students, and visiting students


Subject Matter Expertise

  • Mesoscale modeling and simulations of materials microstructures

Ph.D., Materials Science and Engineering, The Pennsylvania State University, 2012

M.S., Materials Science and Engineering, Seoul National University, 2007

B.S., Materials Science and Engineering (with a Physics minor), Seoul National University, 2005

Selected publications

  1. T.W. Heo, A. Grieder, B. Wang, M. Wood, T. Hsu, S.A. Akhade, L.F. Wan, L.-Q. Chen, N. Adelstein, and B.C. Wood, “Microstructural impacts on ionic conductivity of oxide solid electrolytes from a combined atomistic-mesoscale approach”, npj Computational Materials, 7, 214 (2021).
  2. T.W. Heo, S.A. Khairallah, R. Shi, J. Berry, A. Perron, N.P. Calta, A.A. Martin, N.R. Barton, J. Roehling, T. Roehling, J.-L. Fattebert, A. Anderson, A.L. Nichols, S. Wopschall, W.E. King, J.T. McKeown, and M.J. Matthews, “A mesoscopic digital twin that bridges length and time scales for control of additively manufactured metal microstructures”, Journal of Physics: Materials, 4, 034012 (2021).
  3. T.W. Heo, K.B. Colas, A.T. Motta, and L.-Q. Chen, “A phase-field model for hydride formation in polycrystalline metals: Application to δ-hydride in zirconium alloys”, Acta Materialia, 181, 262 (2019).
  4. T.W. Heo and B.C. Wood, “On thermodynamic and kinetic mechanisms for stabilizing surface solid solutions”, ACS Applied Materials & Interfaces, 11, 48487 (2019).
  5. T.W. Heo, M. Tang, L.-Q. Chen, and B.C. Wood, “Defects, entropy, and the stabilization of alternative phase boundary orientations in battery electrode particles”, Advanced Energy Materials, 6, 1501759 (2016).
  6. T.W. Heo, L.-Q. Chen, B.C. Wood, “Phase-field modeling of diffusional phase behaviors of solid surfaces: A case study of phase-separating LiXFePO4 electrode particles”, Computational Materials Science108, 323 (2015).
  7. T.W. Heo and L.-Q. Chen, “Phase-field modeling of displacive phase transformations in elastically anisotropic and inhomogeneous polycrystals”, Acta Materialia76, 68 (2014).
  8. T.W. Heo and L.-Q. Chen, "Phase-field modeling of nucleation in solid-state phase transformations", JOM66, 1520 (2014).
  9. T.W. Heo, D.S. Shih, and L.-Q. Chen, "Kinetic pathways of phase transformations in two-phase Ti alloys", Metallurgical and Materials Transaction A45A, 3438 (2014).
  10. T.W. Heo, Y. Wang, and L.-Q. Chen, “Spinodal twinning of a deformed crystal”, Philosophical Magazine94, 888 (2014).
  11. T.W. Heo, S. Bhattacharyya, and L.-Q. Chen, “A phase-field model for elastically anisotropic polycrystalline binary solid solutions”, Philosophical Magazine93, 1468 (2013).
  12. T.W. Heo, S. Bhattacharyya, and L.-Q. Chen, “A phase field study of strain energy effects on solute-grain boundary interactions”, Acta Materialia59, 7800 (2011),
  13. T.W. Heo, S. Bhattacharyya, and L.-Q. Chen, “Phase-field model for diffusional phase transformations in elastically inhomogeneous polycrystals”, Solid State Phenomena172-174, 1084 (2011).
  14. T.W. Heo, Y. Wang, S. Bhattacharya, X. Sun, S. Hu, and L.-Q. Chen, “A phase-field model for deformation twinning”, Philosophical Magazine Letters91, 110 (2011).
  15. T.W. Heo, L. Zhang, Q. Du, and L.-Q. Chen, “Incorporating diffuse-interface nuclei in phase-field simulations”, Scripta Materialia63, 8 (2010).
  16. T.W. Heo, S.H. Moon, S.Y. Park, J.H. Kim, and H.J. Kim, “Effects of O2 ambient on the properties of MgO thin films deposited by e-beam evaporation”, Journal of The Electrochemical Society, 154, J352 (2007)
  17. T.W. Heo, S.H. Moon, S.Y. Park, J.H. Kim, and H.J. Kim, “Semi-empirical method for the calculation of the secondary electron emission coefficients of insulating materials using their spectra of x-ray photoelectron spectroscopy”, Journal of Materials Research, 22, 3178 (2007)

For a full list, see:


  • PLS Directorate Award for PublicationLawrence Livermore National Laboratory, 2023
  • GS Silver Award, Lawrence Livermore National Laboratory, 2022
  • WCI Bronze Award, Lawrence Livermore National Laboratory, 2021
  • Outstanding Mentor Award, Lawrence Livermore National Laboratory, 2018
  • Robert E. Newnham Award for Research Excellence, Intercollege Graduate Degree Program (IGDP) in Materials Science and Engineering, Pennsylvania State University, 2012
  • George W. Brindley/Jyung-oock Choe Graduate Fellowship, Intercollege Graduate Degree Program (IGDP) in Materials Science and Engineering, Pennsylvania State University, 2009-2012
  • Graduation with honors, Seoul National University, 2005