DFT Analysis of Mechanical and Dynamic Properties of CuBe

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KARS DURUKAN İ., Oztekin Ciftci Y.

Gazi University Journal of Science, cilt.35, sa.4, ss.1652-1663, 2022 (Scopus) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 35 Sayı: 4
  • Basım Tarihi: 2022
  • Doi Numarası: 10.35378/gujs.915127
  • Dergi Adı: Gazi University Journal of Science
  • Derginin Tarandığı İndeksler: Scopus, Academic Search Premier, Aerospace Database, Aquatic Science & Fisheries Abstracts (ASFA), Communication Abstracts, Compendex, Metadex, Civil Engineering Abstracts, TR DİZİN (ULAKBİM)
  • Sayfa Sayıları: ss.1652-1663
  • Anahtar Kelimeler: DFT, Intermetallic, Elastic constants, Anisotropy, Phonon
  • Gazi Üniversitesi Adresli: Evet

Özet

© 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.