DFT Analysis of Mechanical and Dynamic Properties of CuBe

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