Abstract
In this work primarily structural parameters of the Y3Al2 was optimized. In the calculations, PBE type Exchange-Correlation function was selected in the GGA approximation and ultra-soft pseudopotential was used. Crystalline lattice parameters a = 15.581 Bohr, c / a = 0.923. Total energy was calculated by small deformations in volume. These values were fitted to the equation of state and the bulk modulus was calculated as 58.4 GPa. The working structure has elastic constants as C11, C12, C13, C33, C44 and C66. These constants have been calculated under ambient pressure. Using the elastic constants, bulk, shear, Young modulus and Poisson ratio (in Voigt approach) were obtained as 58.12, 34.31, 86.01 GPa and 0.25, respectively. Melting temperature of the material was guessed from the elastic constant. The results were compared with the current experimental and theoretical data.
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