We investigate the structural and elastic properties of γ TiAl under high pressures using the norm-conservingpseudopotentials within the local density approximation(LDA)in the frame of density functional theory.The c...We investigate the structural and elastic properties of γ TiAl under high pressures using the norm-conservingpseudopotentials within the local density approximation(LDA)in the frame of density functional theory.The calculatedpressure dependence of the elastic constants is in excellent agreement with the experimental results.The elastic constantsand anisotropy as a function of applied pressure are presented.Through the quasi-harmonic Debye model,we alsoinvestigate the thermodynamic properties of γ TiAl.展开更多
基金National Natural Science Foundation of China under Grant Nos.10376021 and 10274055the Research Fund for the Doctoral Program of High Education of China under Grant No.20020610001
文摘We investigate the structural and elastic properties of γ TiAl under high pressures using the norm-conservingpseudopotentials within the local density approximation(LDA)in the frame of density functional theory.The calculatedpressure dependence of the elastic constants is in excellent agreement with the experimental results.The elastic constantsand anisotropy as a function of applied pressure are presented.Through the quasi-harmonic Debye model,we alsoinvestigate the thermodynamic properties of γ TiAl.
