CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES |
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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 |
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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 Am G, 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.
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Received: 08 June 2015
Revised: 22 September 2015
Accepted manuscript online:
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PACS:
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63.20.D-
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(Phonon states and bands, normal modes, and phonon dispersion)
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62.20.-x
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(Mechanical properties of solids)
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65.40.-b
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(Thermal properties of crystalline solids)
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Fund: 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). |
Corresponding Authors:
Xu-Dong Zhang
E-mail: zxdwfc@163.com
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Cite this article:
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 2016 Chin. Phys. B 25 026301
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