Structural and elastic properties of γTiAl under high pressure from electronic structure calculations

• Published in: Journal of alloys and compounds Vol. 473; no. 1; pp. 255 - 261
• Main Authors: Fu, Hongzhi, Li, Dehua, Peng, Feng, Gao, Tao, Cheng, Xinlu
• Format: Journal Article
• Language: English
• Published: Kidlington Elsevier B.V 03.04.2009; Elsevier
• Subjects: Anisotropy; Condensed matter: structure, mechanical and thermal properties; Debye temperature; Elastic constants; Elasticity, elastic constants; Exact sciences and technology; Mechanical and acoustical properties of condensed matter; Mechanical properties of solids; Physics; TiAl; 62.20.Dc; Debye temperature; 62.50.+p; Elastic constants; 65.40.−b; Anisotropy; TiAl; 71.15.Ap; Pressure effects; 65.40.-b; Elasticity; Debye approximation; Norm conserving pseudopotential; High pressure; Titanium alloys; Electronic structure; Aluminium alloys; Density functional method; Thermodynamic properties; Local density approximation
• ISSN: 0925-8388; 1873-4669
• DOI: 10.1016/j.jallcom.2008.05.042

We have investigated the structural and elastic properties of γTiAl under high pressures using the norm-conserving pseudopotentials within the local density approximation (LDA) in the frame of density functional theory. The calculated pressure dependence of the elastic constants is in excellent agreement with the experimental results. The elastic constants and anisotropy as a function of applied pressure are presented. Through the quasi-harmonic Debye model, we also investigate the thermodynamic properties of γTiAl.