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Updated: May 30, 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 As(x)Te(1-x) alloys
1Department of Physics, Nanjing Normal University, Nanjing 210097, People's Republic of China.
Abstract:
Ab initio molecular-dynamics simulations have been used to investigate the structure and dynamics properties of the liquid alloy As(x)Te(1-x) at 800 K and at the five compositions x = 0.2, 0.3, 0.4, 0.5 and 0.6. We present results for the static structure factors, diffusion coefficients and frequency spectra, in addition to the electronic density of states. Both the results for the structural and dynamic properties are in relatively good agreement with the experimental data available. The results also indicate that the increase in the number of As atoms reduces the metallic character of the sample in close connection with a corresponding disruption of the Te chain structure.
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