Ab initio molecular dynamics simulation of liquid Al88Si12 alloys.
First-principles molecular dynamics simulations are carried out to study the structures, dynamics, and electronic properties of liquid Al88Si12 in the temperature ranging from 898 to 1298 K. The temperature dependence of static structure factors, pair correlation functions, and electronic density-of-states are investigated. The structural properties obtained from the simulations are in good agreement with the x-ray diffraction experimental results.
Wang
Songyou
S
Department of Optical Science and Engineering, State Key Laboratory of Advanced Photonic Materials and Devices, Fudan University, Shanghai 200433, Peoples' Republic of China.
Wang
C Z
CZ
Chuang
Feng-Chuan
FC
Morris
James R
JR
Ho
K M
KM