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Title | Ground State Stability and Thermal Properties of ErCu Using First Principles Study |
Authors |
Raval, Dhara
Babariya, Bindiya Gupta, Sanjeev K. Gajjar, P.N. |
ORCID | |
Keywords |
ErCu density functional theory elastic properties thermal properties |
Type | Article |
Date of Issue | 2020 |
URI | https://essuir.sumdu.edu.ua/handle/123456789/77387 |
Publisher | Sumy State University |
License | Copyright not evaluated |
Citation | Ground State Stability and Thermal Properties of ErCu Using First Principles Study [Текст] / Dhara Raval, Bindiya Babariya, Sanjeev K. Gupta, P.N. Gajjar // Журнал нано- та електронної фізики. – 2020. – Т. 12, № 2. – 02031. – DOI: 10.21272/jnep.12(2).02031. |
Abstract |
We have investigated elastic, vibrational and thermal properties of B2 type ErCu intermetallic compound using density functional theory (DFT). The positive phonon frequencies reflect the dynamical stability of ErCu intermetallic compound in the B2 type cubic structure phase. Furthermore, the density functional perturbation theory (DFPT) as implemented in quasi-harmonic approximation (QHA) was used for the calculation of thermal properties such as vibrational energy ΔF, entropy S, internal energy ΔE and
constant-volume specific heat Cv of the ErCu. The entropy of ErCu is ~ 18 J∙K – 1∙mol – 1 that concluded that, the ErCu compound is not harder compound. The computed Poisson’s ratio (σ), Young’s modulus (E), bulk modulus (B) and shear modulus (GH) are 0.30, 66.65 GPa, 62.99 GPa and 25.18 GPa respectively. The B/GH ratio is 2.50, which confirmed the good ductility of ErCu intermetallic compound. |
Appears in Collections: |
Журнал нано- та електронної фізики (Journal of nano- and electronic physics) |
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Dhara_Raval_JNEP_2_2020.pdf | 424.51 kB | Adobe PDF | 2086147848 |
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