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Journals / Gazi University Journal of Science / 2022 / Cilt: 35 - Sayı: 4

DFT Analysis of Mechanical and Dynamic Properties of CuBe

İlknur KARS DURUKAN
Yasemin ÇİFTCİ
Pages
1652–1663
Publication Date
2022-12-01
DOI
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AI Summary & Key Takeaways

AI Insight
⚡ TL;DR(Too Long; Didn't Read)

As a final word, the absence of negative phonon frequencies of the CuBe intermetallic compound showed its dynamical stability.

📌 3 Key Takeaways

🎯
Objective & Hypothesis: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).
📊
Key Findings & Data:The ductile nature of the compound was demonstrated by mechanical properties.
💡
Conclusion & Impact:As a final word, the absence of negative phonon frequencies of the CuBe intermetallic compound showed its dynamical stability.
🔬Design:Research Article
📍Scope:Comprehensive Sample
⚙️Variables:DFT · Intermetallic · Elastic constants

Abstract

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.

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Cite This Article

DURUKAN, İ. K., ÇİFTCİ, Y. (2022). DFT Analysis of Mechanical and Dynamic Properties of CuBe. Gazi University Journal of Science, Cilt: 35 - Sayı: 4, 1652–1663. https://ajindex.com/articles/859459

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