DFT Study of Pressure-Dependent Elastic Properties of α-ZnP2
DOI:
https://doi.org/10.63635/mrj.v2i1.250Keywords:
Anisotropy, Elastic, Linear compressibility, Young’s modulusAbstract
The article explores pressure-dependent elastic properties of α-ZnP2 for the pressure range of 0-10 GPa. The investigation is carried out with the CRYSTAL Code and the ELATE software. The present study reveals that bulk modulus has a higher sensitivity to pressure than Young’s modulus and shear modulus. The difference between Gmax and Gmin for the values of shear modulus G increases with an increase in pressure. Poisson’s ratio (νH) experiences change about 39% as pressure changes from zero to 10 GPa. As pressure increases, the universal elastic anisotropy index (AU) and log-Euclidean anisotropy index (AL) increase. Directional-dependent characteristics of Young’s modulus and linear compressibility have been examined with polar plots in different crystallographic planes. This study shows that elastic anisotropy of α-ZnP2 increases with pressure
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