The effect of vacancies on melting properties of tantalum via molecular dynamics simulations
CM Liu and C Xu and Y Cheng and XR Chen and LC Cai, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 122 (2016).
Molecular dynamics simulations are performed to investigate the melting properties of tantalum (Ta) with different consistencies of vacancies in the samples. We note that the presence of vacancies can reduce the melting points more or less. From the evolution processes of volume, radial distribution function, and the vacancy numbers with temperature, we analyzed the role of vacancies during melting. Combined with spatial correlation of the defects, we got the knowledge that presented vacancies in sample may induce vacancy aggregation and local solid-state disordering before melting. Pressure, to some extent, can accelerate this process, but constrain the produce of vacancies in the samples.
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