Ab initio molecular dynamics simulation of liquid Al88Si 12 alloys

作者：Wang Songyou^*; Wang C Z; Chuang Feng Chuan; Morris James R; Ho K M

来源：Journal of Chemical Physics, 2005, 122(3): 034508.

DOI：10.1063/1.1833355

• Density-of-states
• Molecular dynamic simulations
• Structural properties

First-principles molecular dynamics simulations are carried out to study the structures, dynamics, and electronic properties of liquid Al 88Si12 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.

• 出版日期2005
• 单位复旦大学