Behaviour of Di-Transition-Metal Nitride Ti_{1-x}Zr_{x}N Alloy at High Pressure

• Authors: T. Chihi , S. Boucetta , D. Maouche
• Languages of publication: EN

Abstracts

EN

By means of density-functional theory with the generalized gradient approximation and using the virtual-crystal approximation, we report first-principles calculation results on the structural and elastic properties of Ti_{1-x}Zr_{x}N alloy. In order to gain some further information on the mechanical properties of Ti_{0.5}Zr_{0.5}N compound, we also calculated the Young modulus, Poisson ratio, and anisotropy factor. The variation of calculated unit cell parameter for Ti_{1-x}Zr_{x}N structure increases with Zr content x. A linear dependence of the elastic constants and the bulk modulus over a range of composition x is found. All the C_{ij} of Ti_{0.5}Zr_{0.5}N increase linearly with increasing pressure. The same behaviour is observed for the other compounds with Zr compositions x.

Keywords

EN

81.40.Jj; 63.20.dk; 62.50.-p

Discipline

• 63.20.dk: First-principles theory
• 81.40.Jj: Elasticity and anelasticity, stress-strain relations
• 62.50.-p: High-pressure effects in solids and liquids(for high pressure apparatus and techniques, see 07.35.+k; for high-pressure behavior of rocks and minerals, see 91.60.Gf; for pressure treatments, see 81.40.Vw in materials science; for effects of pressure on superconducting transition temperature, see 74.62.Fj)

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2009
• Volume: 116
• Issue: 6
• Pages: 1085-1089

Dates

published

2009-12

received

2009-05-21

(unknown)

2009-10-03

Contributors

author

T. Chihi

• Laboratoire d'Elaboration de Nouveaux Matériaux et leurs Caractérisations (ENMC), Departement de Physique, Université Ferhat Abbas, Setif 19000, Algeria

author

S. Boucetta

• Laboratoire d'Elaboration de Nouveaux Matériaux et leurs Caractérisations (ENMC), Departement de Physique, Université Ferhat Abbas, Setif 19000, Algeria

author

D. Maouche

• Laboratoire d'Elaboration de Nouveaux Matériaux et leurs Caractérisations (ENMC), Departement de Physique, Université Ferhat Abbas, Setif 19000, Algeria

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Identifiers

DOI

10.12693/APhysPolA.116.1085