Abstract
A first-principles study on structural, mechanical, electronic properties and Debye temperature of Co21W18 have been presented based on density functional theory. The calculated formation enthalpy and elastic constants show that Co21W18 is thermodynamically stable and mechanically stable under high pressure, respectively. The calculated results of elastic constants and elastic modulus (B, G and E) reveal the potential application of Co21W18 compound in an extreme environment. The calculated density of states reveals the structural stability of Co21W18 under high pressure. The Debye temperature and sound velocities as a function of pressure are displayed.
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