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• W2972118412 abstract "Using the density functional theory (DFT) calculations, the structural optimization of the YAl 3 compound was performed on the generalized gradient approximation (GGA) with quantum ESPRESSO (QE) software. Elastic constants were calculated after the optimization process. Polycrystalline quantities, such as bulk and shear modulus, Young’s modulus, and Poisson’s ratio, were determined using calculated elastic constants. The anisotropy of the compound was studied in detail. As a result of the calculations made, it was observed that the YAl 3 compound exhibited mechanically stable structure and anisotropic behavior. In the ht2-YAl 3 phase, the effect of pressure on physical properties was investigated in detail. The obtained results were compared with the existing experimental and other theoretical data." @default.
• W2972118412 created "2019-09-12" @default.
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• W2972118412 date "2020-04-01" @default.
• W2972118412 modified "2023-10-01" @default.
• W2972118412 title "Study of first principles on anisotropy and elastic constants of YAl₃ compound" @default.
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• W2972118412 doi "https://doi.org/10.1139/cjp-2018-0448" @default.
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