Lawrence Livermore National Laboratory

Lin Yang

Physics Division

 +1 925-424-4153

Ph.D. Physics
University of California at Davis

Research Interests

Quantum molecular dynamics (QMD) simulations for d- and f-electron metals under extreme conditions:
1) QMD algorithm to treat high-temperature, high-pressure metallic systems; 2) large-scale QMD simulations of high-Z metals; 3) next-generation QMD code on petascale computer platforms; 4) QMD simulations of thermo-elasticity for high-Z metals.

Multiscale modeling of materials strength under extreme conditions:
1) QMD/MD algorithm to treat line and point defects in metals and metal/ceramic interfaces; 2) defect mobility simulations using QMD/MD method; 3) first-principles lattice dynamics for metals and alloys; 4) first-principles materials strength model for Ta-W alloy systems.

Molecular dynamics simulations of fracture in silica glass:
1) microsecond MD simulations of fracture in silica glass on LLNL's BG/L; 2) first-principles density functional calculations of defects in bulk silica, silica surface and interface; 3) QMD simulations of water-silica systems.

Personal Background

Lin Yang received his Ph.D in Physics from the University of California at Davis. In 1989 he went to Argonne National Laboratory as a Postdoctoral Fellow where he studied the localization behavior of a mixed quantum-classical system using time-dependent density functional theory. He then joined H-Division at LLNL in 1991. Being a member of the former Electronic Structure Group and the current Metals and Alloys Group at H-Division, he has developed the plane-wave pseudopotential quantum molecular dynamics simulation code and the Green's function molecular dynamics method on massively parallel processor platforms.

Selected (Recent) Publications

  1. "Half-metallic materials and their properties," C. Y. Fong, J. E. Pask, and L. H. Yang, Imperial College Press (London) (2013).
  2. "High-temperature phonon stabilization of g-uranium from relativistic first-principles theory," P. Söderlind, B. Grabowski, L. H. Yang, A. Landa, T. Börkman, P. Souvatzia, and O. Eriksson, Phys. Rev. B. 85, 060301(R) (2012).
  3. "Quantum mechanical interatomic potentials with electron temperature for strong-coupling transition metals," J. A. Moriarty, R. Q. Hood, L. H. Yang, Phys. Rev. Lett., 108, 036401 (2012).
  4. "Dislocation and plasticity in bcc transition metals at high pressure," L. H. Yang, M. Tang, and J. A. Moriarty in Dislocations in Solids, Volume 15, ed. J. P. Hirth and L. Kubin, p. 1 (2010).
  5. "Origin of large moments in MnxSi1-x at small x," M. Shaughnessy, C. Y. Fong, R. Snow, K. Liu. J. E. Pask, L. H. Yang, Appl. Phys. Lett. 95, 022515 (2009).
  6. "Quantum molecular dynamics simulations of uranium at high pressure and temperature," R. Q. Hood, L. H. Yang, and J. A. Moriarty, Phys. Rev. B 78, 024116 (2008).

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