IMR OpenIR
Lattice stabilities, mechanical and thermodynamic properties of Al3Tm and Al3Lu intermetallics under high pressure from first-principles calculations
Alternative TitleLattice stabilities, mechanical and thermodynamic properties of Al_3Tm and Al_3Lu intermetallics under high pressure from first-principles calculations
Zhang XuDong1; Jiang Wei1
2016
Source PublicationCHINESE PHYSICS B
ISSN1674-1056
Volume25Issue:2
AbstractThe 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.
Other AbstractThe 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.
KeywordSOLID-ELECTROLYTE INTERPHASE ELASTIC PROPERTIES SC ALLOY PRECIPITATION ZR ANISOTROPY LI2CO3 ER LA lattice stability mechanical properties thermodynamic properties
Indexed ByCSCD
Language英语
Funding Project[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 IDCSCD:5628735
Citation statistics
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/155971
Collection中国科学院金属研究所
Affiliation1.沈阳大学
2.中国科学院金属研究所
Recommended Citation
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).
Files in This Item:
There are no files associated with this item.
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Zhang XuDong]'s Articles
[Jiang Wei]'s Articles
Baidu academic
Similar articles in Baidu academic
[Zhang XuDong]'s Articles
[Jiang Wei]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Zhang XuDong]'s Articles
[Jiang Wei]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.