Speaker: Dr. Xiao-Feng Li, Beijing Computational Science Research Center

Abstract: High pressure can fundamentally alter the bonding patterns of light elements and their compounds, leading to the unexpected formation of materials with unusual chemical and physical properties. Using an unbiased structure search method based on particle-swarm optimization algorithms in combination with density functional theory calculations, we investigate the phase stabilities and structural changes of Li−Ar systems on the Li-rich regime under high pressures. We identify the formation of various stoichiometric lithium Argon having unforeseen structural features that might be experimentally synthesizable over a wide range of pressures. In some compounds, important roles are played by partial occupation of p-orbitals of Argon and increasing reactivity of Li at high pressure.

Date&Time: January 24, 2014 (Friday), 14:30–15:30
Location: 606 Conference Room