Density Functional Calculations on Structural and Elastic Properties of BeCo Intermetallic under Pressure

Ekta Jain, Gitanjali Pagare, Sankar P. Sanyal


The structural and elastic properties of beryllium cobalt intermetallic compound in B2-type (CsCl) structure are studied. The calculations were performed employing full potential linearized augmented plane wave (FP-LAPW) method. It is based on density functional theory (DFT). The generalized gradient approximation (GGA) in the scheme of Perdew, Burke and Ernzrhof (PBE) Wu and Cohen (WC) and Perdew et al. (PBE-sol) has been used for the exchange correlation potential. The equilibrium properties such as lattice constant (a0), bulk modulus (B) and its first derivative (B') have been obtained. The calculated equilibrium lattice parameters are in excellent agreement with the available experimental and other theoretical results. We first time report the variation of elastic constants under pressure range (0 GPa - 20 GPa).

Keywords: FP-LAPW method, intermetallic compounds, elastic constants, equation of states.

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ISSN (Paper)2224-719X ISSN (Online)2225-0638

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