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Prediction on elastic and thermal properties of defective L12–Al3Li intermetallics

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Abstract

The effects of Al vacancy, Li vacancy, Al anti-site and Li anti-site point defects on the elastic and thermal properties of L12–Al3Li intermetallic compound were investigated by the first-principle pseudopotential plane-wave calculations. The results show that Li anti-site and Al anti-site can easily form in L12–Al3Li. Li vacancy slightly increases hardness and the Debye temperature, whereas Li anti-site, Al anti-site, and Al vacancy impose the opposite influence. All these point defects have no obvious impact on the brittleness of L12–Al3Li. Under the Debye temperature, the specific heat of L12–Al3Li weakly decreases with the content of Li vacancy, but increases with those of Li anti-site, Li anti-site, Al anti-site, and Al vacancy.

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Authors and Affiliations

  1. College of Engineering, Yantai Nanshan University, Yantai, 265713, China

    J. G. Yao, R. K. Pan, D. F. Yin & Y. Jiang

  2. School of Materials Science and Engineering, Central South University, Changsha, 410083, China

    D. F. Yin, Y. Jiang & H. Wang

  3. Key Lab of Nonferrous Materials of Ministry of Education, Central South University, Changsha, 410083, China

    D. F. Yin, Y. Jiang & H. Wang

Authors
  1. J. G. Yao
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  2. R. K. Pan
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  3. D. F. Yin
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  4. Y. Jiang
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  5. H. Wang
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Corresponding authors

Correspondence to D. F. Yin or Y. Jiang.

Additional information

This project was supported by the Natural Science Foundation of Shan Dong province (No.ZR2017BEM034), the Key Research and Development Projects of Shan Dong Province (No. 2017GGX20130), and the Education Program of Talent Group of Superiority Subject for High Education of Shan Dong Province.

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Yao, J.G., Pan, R.K., Yin, D.F. et al. Prediction on elastic and thermal properties of defective L12–Al3Li intermetallics. Indian J Phys 92, 1083–1089 (2018). https://doi.org/10.1007/s12648-018-1208-2

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  • DOI: https://doi.org/10.1007/s12648-018-1208-2

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