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The effect of vacancies on melting properties of tantalum via molecular dynamics simulations

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Abstract

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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Acknowledgments

The authors would like to thank the support by the NSAF Joint Fund Jointly set up by the National Natural Science Foundation of China and the Chinese Academy of Engineering Physics under Grant Nos. U1230201 and U1430117, the National Natural Science Foundation of China under Grant Nos. 11504280 and 51502217, the Doctoral Scientific Research Foundation of Wuhan University of Science and Technology under Grant Nos. 080178 and 080179.

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Authors and Affiliations

  1. College of Science, Wuhan University of Science and Technology, Wuhan, 430065, China

    C. M. Liu & C. Xu

  2. College of Physical Science and Technology, Sichuan University, Chengdu, 610064, China

    C. M. Liu, Y. Cheng & X. R. Chen

  3. National Key Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, CAEP, Mianyang, 621900, China

    L. C. Cai

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  1. C. M. Liu
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  2. C. Xu
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Correspondence to C. M. Liu or Y. Cheng.

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Liu, C.M., Xu, C., Cheng, Y. et al. The effect of vacancies on melting properties of tantalum via molecular dynamics simulations. Appl. Phys. A 122, 22 (2016). https://doi.org/10.1007/s00339-015-9550-0

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