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

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	Lattice stabilities, mechanical and thermodynamic properties of Al3Tm and Al3Lu intermetallics under high pressure from first-principles calculations
其他题名	Lattice stabilities, mechanical and thermodynamic properties of Al_3Tm and Al_3Lu intermetallics under high pressure from first-principles calculations
	Zhang XuDong 1; Jiang Wei 1
	2016
发表期刊	CHINESE PHYSICS B
ISSN	1674-1056
卷号	25 期号:2
摘要	The effects of high pressure on lattice stability, mechanical and thermodynamic properties of L1(2) 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 L1(2) 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(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.
其他摘要	The effects of high pressure on lattice stability, mechanical and thermodynamic properties of L1_2 structure Al_3Tm and Al_3Lu 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 Al_3Tm and Al_3Lu keep their dynamical stabilities in L1_2 structure up to 100 GPa. The elastic properties and Debye temperatures for Al_3Tm and Al_3Lu increase with the increase of pressure. The mechanical anisotropic properties are discussed by using anisotropic indices A~G, A~U, A~Z, and the threedimensional (3D) curved surface of Young’s modulus. The calculated results show that Al_3Tm and Al_3Lu are both isotropic at 0 GPa and anisotropic under high pressure. In the present work, the sound velocities in different directions for Al_3Tm and Al_3Lu 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	SOLID-ELECTROLYTE INTERPHASE ELASTIC PROPERTIES SC ALLOY PRECIPITATION ZR ANISOTROPY LI2CO3 ER LA lattice stability mechanical properties thermodynamic properties
收录类别	CSCD
语种	英语
资助项目	[Scientific Technology Plan of the Educational Department of Liaoning Province and Liaoning Innovative Research Team in University, China] ; [Program for the Young Teacher Cultivation Fund of Shenyang University of Technology, China]
CSCD记录号	CSCD:5628735
引用统计
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/155971
专题	中国科学院金属研究所
作者单位	1.沈阳大学 2.中国科学院金属研究所
推荐引用方式 GB/T 7714	Zhang XuDong,Jiang Wei. Lattice stabilities, mechanical and thermodynamic properties of Al3Tm and Al3Lu intermetallics under high pressure from first-principles calculations[J]. CHINESE PHYSICS B,2016,25(2).
APA	Zhang XuDong,&Jiang Wei.(2016).Lattice stabilities, mechanical and thermodynamic properties of Al3Tm and Al3Lu intermetallics under high pressure from first-principles calculations.CHINESE PHYSICS B,25(2).
MLA	Zhang XuDong,et al."Lattice stabilities, mechanical and thermodynamic properties of Al3Tm and Al3Lu intermetallics under high pressure from first-principles calculations".CHINESE PHYSICS B 25.2(2016).