Abstract
The influencing effect of pressure on structural, elastic and electronic properties of CaMg 2 Laves phase is mainly investigated. The optimized structural parameters at zero pressure are a = b = 6.250A, c = 10.101A, which has good agreement with the experimental and theoretical values. The elastic constants are calculated, and then the bulk modulus, shear modulus, Young’s modulus, Poisson’s ratio and anisotropy factor are determined. The results show that the applied pressure is beneficial to the elastic properties of CaMg 2 . The analysis of electronic density of states (DOS) and Mulliken electron population reveal the bonding characteristics in CaMg 2 crystal. Finally, the Debye temperatures under different pressures are obtained from the average sound velocity.
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