S C Wang
Institute of Applied Physics and Computational Mathematics, China
Title: Melting and transport properties of aluminium at high pressure from ab initio molecular dynamics simulations
Biography
Biography: S C Wang
Abstract
Increasing demands to subsequent design and engineering of new high performance materials are boosting the precise knowledge of melting and transport properties of metals. Here we report an ab initio molecular dynamics study of melting and diffusion coefficients of aluminium under high pressure. The melting curve up to 400 GPa is predicted from the twophase method, which has a good agreement with experiments and other calculations. The diffusion coefficients up to 140 GPa and 10000 K are obtained from the mean square displacements and the autocorrelation functions of atomic velocities via the Green-Kubo relation, which reveal that the original entropy-scaling law is violable, but an exponential relationship still exists between the dimensionless diffusion coefficients and the pair correlation entropy.