Benchmarking the diffusion and viscosity of H-He mixtures in warm dense matter regime by quantum molecular dynamics simulations

摘要: Quantum molecular dynamics simulations for self-diffusion, mutual-diffusion, and viscosities of hydrogen-helium (H-He) mixtures are investigated to benchmark the standard theoretical models in warm dense matter regime. We carefully examine differences velocity autocorrelation functions (VACFs) between pure hydrogen or helium. The VACFs exhibit oscillatory features, which however absent species. At low temperatures, H H-He have a negative correlation region, results an obviously smaller self-diffusion compared that system. calculated coefficients He show much different behaviors with variation composition (XHe): increase monotonously increasing XHe, whereas generally decrease XHe. H-H...