Lattice stabilities, mechanical and thermodynamic properties of Al3Tm and Al3Lu intermetallics under high pressure from first-principles calculations

doi:10.1088/1674-1056/25/2/026301

中国物理B ›› 2016, Vol. 25 ›› Issue (2): 26301-026301.doi: 10.1088/1674-1056/25/2/026301

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇下一篇

Lattice stabilities, mechanical and thermodynamic properties of Al₃Tm and Al₃Lu intermetallics under high pressure from first-principles calculations

Xu-Dong Zhang(张旭东) and Wei Jiang(姜伟)

1. School of Science, Shenyang University of Technology, Shenyang 110870, China;
2. School of Materials Science and Engineering, Shenyang University of Technology, Shenyang 110870, China

收稿日期:2015-06-08 修回日期:2015-09-22 出版日期:2016-02-05 发布日期:2016-02-05
通讯作者: Xu-Dong Zhang E-mail:zxdwfc@163.com
基金资助:
Project supported by the Scientific Technology Plan of the Educational Department of Liaoning Province and Liaoning Innovative Research Team in University, China (Grant No. LT2014004) and the Program for the Young Teacher Cultivation Fund of Shenyang University of Technology, China (Grant No. 005612).

Lattice stabilities, mechanical and thermodynamic properties of Al₃Tm and Al₃Lu intermetallics under high pressure from first-principles calculations

Xu-Dong Zhang(张旭东)¹ and Wei Jiang(姜伟)^1,2

1. School of Science, Shenyang University of Technology, Shenyang 110870, China;
2. School of Materials Science and Engineering, Shenyang University of Technology, Shenyang 110870, China

Received:2015-06-08 Revised:2015-09-22 Online:2016-02-05 Published:2016-02-05
Contact: Xu-Dong Zhang E-mail:zxdwfc@163.com
Supported by:
Project supported by the Scientific Technology Plan of the Educational Department of Liaoning Province and Liaoning Innovative Research Team in University, China (Grant No. LT2014004) and the Program for the Young Teacher Cultivation Fund of Shenyang University of Technology, China (Grant No. 005612).

摘要/Abstract

摘要： 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 A^{m G}, A^U, A^Z, 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.

关键词: lattice stability, mechanical properties, thermodynamic properties

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 A^{m G}, A^U, A^Z, 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.

Key words: lattice stability, mechanical properties, thermodynamic properties

中图分类号: (Phonon states and bands, normal modes, and phonon dispersion)

63.20.D-

62.20.-x (Mechanical properties of solids) 65.40.-b (Thermal properties of crystalline solids)

张旭东, 姜伟. Lattice stabilities, mechanical and thermodynamic properties of Al₃Tm and Al₃Lu intermetallics under high pressure from first-principles calculations[J]. 中国物理B, 2016, 25(2): 26301-026301.

Xu-Dong Zhang(张旭东) and Wei Jiang(姜伟). Lattice stabilities, mechanical and thermodynamic properties of Al₃Tm and Al₃Lu intermetallics under high pressure from first-principles calculations[J]. Chin. Phys. B, 2016, 25(2): 26301-026301.

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Lattice stabilities, mechanical and thermodynamic properties of Al₃Tm and Al₃Lu intermetallics under high pressure from first-principles calculations

Lattice stabilities, mechanical and thermodynamic properties of Al₃Tm and Al₃Lu intermetallics under high pressure from first-principles calculations

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