Penghao Xiao

Contact information:

Lawrence Livermore National Laboratory
7000 East Avenue, L-413
Livermore, CA 94550
phone:  925-423-8041

Google Scholar profile


  • Ph.D. in Computational Chemistry, The University of Texas at Austin, 2014
  • B.S. in Applied Chemistry, Beihang University, 2007

Research interests:

I am interested in studying reaction mechanisms and kinetics in solid-state materials. I develop methods to facilitate reaction pathway explorations, with applications in battery degradation and alloy corrosion. The methodology work I am involved can be divided into two categories: finding saddle points for off-lattice models, and kinetic Monte Carlo combined with cluster expansions for lattice models. The systems of interest include heterogeneous catalysis, diffusional phase transitions in oxides, and diffusionlfess phase transitions under anisotropic stresses.

Current projects include:

  • alloy corrosion under extreme conditions
  • solid-state electrolytes for Li-ion batteries

Selected recent publications: