Abstract
The structural and thermodynamic properties of MgZn2 Laves phase under hydrostatic pressure have been investigated by using a first-principles method based on the density functional theory within the generalized gradient approximation. The calculated equilibrium structural parameters are consistent with the previous experimental and theoretical data. Especially, we study the pressure dependence of the elastic constants, polycrystalline elastic moduli, Poisson’s ratio, elastic anisotropy, and theoretical Vickers hardness of MgZn2. It is found that the pressure plays a significant role in the elastic properties of MgZn2 due to the variations of inter-atomic distance. In addition, the density of states and Mulliken analysis are performed to reveal the bonding characteristics of MgZn2. It is observed that the total density of states exhibits a certain offset with the increase of external pressure. Finally, the dependences of thermodynamic properties on pressure and temperature of MgZn2 Laves phase have been also successfully predicted and analyzed within the quasi-harmonic Debye model for the first time.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
