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Study of structural, elastic & thermal properties of DyMg alloy using the FP-LAPW method

Meena Kumari, Manju Sikarwar, U.P.Verma

Volume 2, Issue 10, Page 634-638, Year 2017 | DOI: 10.5185/amp.2017/726

Keywords: DFT, band structure, elastic property, magnesium alloy, thermal properties.

Abstract: In this paper DyMg alloy has been studied in three phases viz.  B1, B2 and B3. The exchange correlation potential within the generalized-gradient approximation (GGA) of projector augmented wave (PAW) method is used.  The predicted lattice constants and total energy at ambient condition, respectively in B1, B2 and B3 phases are 6.395, 3.772,  6.40 Å, and  -24734.778, -24734.855, -24734.683 Ry. From the calculations it is evident that ground state phase of DyMg is B2, therefore, other parameters such as the bulk modulus, its pressure derivative, elastic constants and thermal properties related to B2 phase are presented in this paper. The obtained results are compared with the available experimented and theoretical data. The calculated band structure shows that this alloy no band gap. In order to obtain more information about the elastic properties other parameters such as Zener anisotropy factor, Poisson ratio, Young’s modulus and isotropic shear modulus are also presented. Thermal parameter such as Debye temperature, specific heat, Gruneisen parameter etc. has been determined as a function of pressure and temperature. Copyright © 2017 VBRI Press.

Advanced Materials Proceedings

The official journal of the International Association of Advanced Materials (IAAM)