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Updated: Aug 19, 2026

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
Published on: September 17, 2021
Ab initio molecular dynamics simulation of liquid Al88Si12 alloys
Songyou Wang1, C Z Wang, Feng-Chuan Chuang
1Department of Optical Science and Engineering, State Key Laboratory of Advanced Photonic Materials and Devices, Fudan University, Shanghai 200433, Peoples' Republic of China.
Abstract:
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.
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