DFT Analysis of Mechanical and Dynamic Properties of CuBe

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KARS DURUKAN İ., Oztekin Ciftci Y.

Gazi University Journal of Science, vol.35, no.4, pp.1652-1663, 2022 (Scopus) identifier identifier

  • Publication Type: Article / Article
  • Volume: 35 Issue: 4
  • Publication Date: 2022
  • Doi Number: 10.35378/gujs.915127
  • Journal Name: Gazi University Journal of Science
  • Journal Indexes: Scopus, Academic Search Premier, Aerospace Database, Aquatic Science & Fisheries Abstracts (ASFA), Communication Abstracts, Compendex, Metadex, Civil Engineering Abstracts, TR DİZİN (ULAKBİM)
  • Page Numbers: pp.1652-1663
  • Keywords: DFT, Intermetallic, Elastic constants, Anisotropy, Phonon
  • Gazi University Affiliated: Yes

Abstract

© 2022, Gazi Universitesi. All rights reserved.In this study, we have presented a comprehensive theoretical calculation to analyze the mechanical, and dynamic properties of the CuBe with the Density Functional Theory (DFT). Hardness, plasticity, and Poisson’s ratio are calculated. The ductile nature of the compound was demonstrated by mechanical properties. Also, the melting temperature (Tm) of this material was 1581 ± 300 K. Debye temperature was found to be 489.17 K, estimated from the acoustic velocity. The anisotropy properties of CuBe were evaluated in three dimensions and the presence of anisotropy in all other forms was revealed, except for Linner compression. The charge density plots show that the bonds between Cu-Be are more ionic. As a final word, the absence of negative phonon frequencies of the CuBe intermetallic compound showed its dynamical stability.