Lawrence Livermore National Laboratory
- Ph.D. in Computational Chemistry, The University of Texas at Austin, 2014
- B.S. in Applied Chemistry, Beihang University, 2007
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:
- P. Xiao, S. Tan, W. Huang and G. Ceder, “ Understanding Surface Densified Phases in Ni-Rich Layered Compounds ,” ACS Energy Lett. 4, 811 (2019).
- J. Hong, W.E. Gent, P. Xiao , K. Lim, D.-H. Seo, J. Wu, P. M. Csernica, C. J. Takacs, D. Nordlund, C.-J. Sun, K. H. Stone, D. Passarello, W. Yang, D. Prendergast, G. Ceder, M.F. Toney and W. C. Chueh “ Metal–oxygen decoordination stabilizes anion redox in Li-rich oxides ,” Nat. Mater. 18, 256 (2019).
- P. Xiao and G. Henkelman, “Kinetic Monte Carlo Study of Li Intercalation in LiFePO4,” ACS Nano 12, 844 (2018).
- M. Bianchini, P. Xiao , Y. Wang, and G. Ceder, “Additional Sodium Insertion into Polyanionic Cathodes for Higher‐Energy Na‐Ion Batteries,” Adv. Energy Mater. 7, 1700514 (2017).
- L. Xin, P. Xiao , R. Liu, and G. Henkelman, “Calculations of Oxygen Adsorption-Induced Surface Reconstruction and Oxide Formation on Cu(100),” Chem. Mater. 29, 1472 (2017).
- P. Xiao , J. Song, L. Wang, J.B. Goodenough and G. Henkelman, “ Theoretical Study of the Structural Evolution of a Na2FeMn(CN)6 Cathode upon Na Intercalation ,” Chem. Mater. 27, 3763 (2015).
- P. Xiao , Qi Wu and G. Henkelman, “ Basin constrained κ-dimer method for saddle point finding ,” J. Chem. Phys. 143, 244104 (2014).
- P. Xiao , D. Sheppard, J. Rogal, and G. Henkelman, “ Solid-state dimer method for calculating solid-solid phase transitions ,” J. Chem. Phys. 140,174104 (2014).
- P. Xiao and G. Henkelman, “ Communication: From graphite to diamond: Reaction pathways of the phase transition ,” J. Chem. Phys. 137,101101 (2012).