960化工网
Theoretical prediction of structural stability, electronic and elastic properties of ZrSi2 under pressure
Ruru Hao,Xinyu Zhang,Jiaqian Qin,Suhong Zhang,Jinliang Ning,Na Sun,Mingzhen Ma,Riping Liu
RSC Advances Pub Date : 04/15/2015 00:00:00 , DOI:10.1039/C5RA01964H
Abstract

Structural, elastic, electronic and thermodynamic properties of ZrSi2 have been investigated by means of first-principles plane wave pseudopotential calculations combined with the quasi-harmonic Debye model. We find that the orthorhombic base-centered lattice structure (C49) ZrSi2 is mechanically stable up to 80 GPa according to the elastic stability criteria, and there is a transition from brittle to ductile nature at about 56.5 GPa. The calculated elastic anisotropy factors suggest that ZrSi2 is anisotropic and the degree increases with pressure. In addition, the bonding characteristics are discussed by analyzing the energy band structure, charge density distribution and Mulliken populations. The pressure and temperature dependences of the bulk modulus, specific heat, Debye temperature and thermal expansion coefficient are also discussed through the quasiharmonic Debye model.

Graphical abstract: Theoretical prediction of structural stability, electronic and elastic properties of ZrSi2 under pressure
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