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• W2465456413 endingPage "026301" @default.
• W2465456413 startingPage "026301" @default.
• W2465456413 abstract "The effects of high pressure on lattice stability, mechanical and thermodynamic properties of L12 structure Al3Tm and Al3Lu are studied by first-principles calculations within the VASP code. The phonon dispersion curves and density of phonon states are calculated by using the PHONONPY code. Our results agree well with the available experimental and theoretical values. The vibrational properties indicate that Al3Tm and Al3Lu keep their dynamical stabilities in L12 structure up to 100 GPa. The elastic properties and Debye temperatures for Al3Tm and Al3Lu increase with the increase of pressure. The mechanical anisotropic properties are discussed by using anisotropic indices AG, AU, AZ, and the three-dimensional (3D) curved surface of Young's modulus. The calculated results show that Al3Tm and Al3Lu are both isotropic at 0 GPa and anisotropic under high pressure. In the present work, the sound velocities in different directions for Al3Tm and Al3Lu are also predicted under high pressure. We also calculate the thermodynamic properties and provide the relationships between thermal parameters and temperature/pressure. These results can provide theoretical support for further experimental work and industrial applications." @default.
• W2465456413 created "2016-07-22" @default.
• W2465456413 creator A5032826815 @default.
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• W2465456413 date "2016-02-01" @default.
• W2465456413 modified "2023-09-29" @default.
• W2465456413 title "Lattice stabilities, mechanical and thermodynamic properties of Al 3 Tm and Al 3 Lu intermetallics under high pressure from first-principles calculations" @default.
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• W2465456413 doi "https://doi.org/10.1088/1674-1056/25/2/026301" @default.
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