TY - JOUR

T1 - First-principles calculations to investigate pressure effect on mechanical and thermal properties of ZrAl2

AU - Tang, M.

AU - Rong, Z. C.

AU - Li, F. X.

AU - Yi, J. H.

AU - Eckert, J.

AU - Liu, Y. C.

N1 - Publisher Copyright: © 2021 Elsevier B.V.

PY - 2021/8

Y1 - 2021/8

N2 - The mechanical and thermal properties of ZrAl2 under high pressure are of great significance in the field of science and engineering technology of Zr-Al Alloys, and are studied by first-principles. The stress dependencies of the elastic and thermodynamic properties of the ZrAl2 were investigated in the ranges of 0 ~ 30 GPa. The result shows that with increasing pressure, the computed elastic constants of ZrAl2 compound increase monotonically, and ZrAl2 is weakly anisotropic. Moreover, ZrAl2 initially appears brittle, but its ductility is significantly improved at higher pressures. ZrAl2 is an indirect bandgap semiconductor under pressures of 5 ~ 10 GPa, but under higher pressure, their valence band overlaps with the conduction band on the Fermi surface. With increasing pressure, a strong covalent feature in the Zr-Al bonds occurs. Besides, the thermodynamic properties of ZrAl2 at higher pressures obtained by calculating the phonon spectrum are discussed. Our findings are useful as a reference for basic studies on the properties of ZrAl2 and for future practical applications of this phase.

AB - The mechanical and thermal properties of ZrAl2 under high pressure are of great significance in the field of science and engineering technology of Zr-Al Alloys, and are studied by first-principles. The stress dependencies of the elastic and thermodynamic properties of the ZrAl2 were investigated in the ranges of 0 ~ 30 GPa. The result shows that with increasing pressure, the computed elastic constants of ZrAl2 compound increase monotonically, and ZrAl2 is weakly anisotropic. Moreover, ZrAl2 initially appears brittle, but its ductility is significantly improved at higher pressures. ZrAl2 is an indirect bandgap semiconductor under pressures of 5 ~ 10 GPa, but under higher pressure, their valence band overlaps with the conduction band on the Fermi surface. With increasing pressure, a strong covalent feature in the Zr-Al bonds occurs. Besides, the thermodynamic properties of ZrAl2 at higher pressures obtained by calculating the phonon spectrum are discussed. Our findings are useful as a reference for basic studies on the properties of ZrAl2 and for future practical applications of this phase.

KW - Elastic properties

KW - First-principles

KW - Pressure

KW - Thermal properties

KW - ZrAl structure

UR - http://www.scopus.com/inward/record.url?scp=85108718123&partnerID=8YFLogxK

U2 - 10.1016/j.comptc.2021.113304

DO - 10.1016/j.comptc.2021.113304

M3 - Article

AN - SCOPUS:85108718123

VL - 1202.2021

JO - Computational & theoretical chemistry

JF - Computational & theoretical chemistry

SN - 2210-271X

IS - August

M1 - 113304

ER -