IMR OpenIR
First-principles investigations on structural stability, mechanical, and thermodynamic properties of LaT2Al20 (T = Ti, V, Cr, Nb, and Ta) intermetallic cage compounds
Alternative TitleFirst-principles investigations on structural stability,mechanical,and thermodynamic properties of LaT_2Al_(20) (T=Ti,V,Cr,Nb,and Ta) intermetallic cage compounds
Quan Shanyu1; Zhang Xudong1; Liu Cong1; Jiang Wei1
2018
Source PublicationCHINESE PHYSICS B
ISSN1674-1056
Volume27Issue:12
AbstractFirst principles calculations were used to explore the structural stability, mechanical properties, and thermodynamic properties of LaT2Al20 (T = Ti, V, Cr, Nb, and Ta) intermetallics. The calculated formation enthalpy and phonon frequencies indicate that LaT2Al20 intermetallics exhibit the structural stability. The elastic moduli (B, G, E, and H-v) indicate that these intermetallics possess the better elastic properties than pure Al. The values of Poisson's ratio v and B/G demonstrate that LaT2Al20 intermetallics are all brittle materials. The anisotropy of elasticity and Young's modulus (three- and two-dimensional figures) indicate that LaT2Al20 compounds are anisotropic. Importantly, the calculated thermal quantities demonstrate that LaT2Al20 intermetallics possess the better thermal physical properties than pure Al at high temperatures.
Other AbstractFirst principles calculations were used to explore the structural stability,mechanical properties,and thermodynamic properties of LaT_2Al_(20) (T=Ti,V,Cr,Nb,and Ta) intermetallics.The calculated formation enthalpy and phonon frequencies indicate that LaT_2Al_(20) intermetallics exhibit the structural stability.The elastic moduli (B,G,E,and H_v) indicate that these intermetallics possess the better elastic properties than pure Al.The values of Poisson’s ratio v and B/G demonstrate that LaT_2Al_(20) intermetallics are all brittle materials.The anisotropy of elasticity and Young’s modulus (three-and two-dimensional figures) indicate that LaT_2Al_(20) compounds are anisotropic.Importantly,the calculated thermal quantities demonstrate that LaT_2Al_(20) intermetallics possess the better thermal physical properties than pure Al at high temperatures.
KeywordMAGNETIC-PROPERTIES CRYSTAL-STRUCTURE PRECIPITATION KINETICS THERMAL-PROPERTIES ELASTIC PROPERTIES PHASE-STABILITY AB-INITIO ZR SC ALLOYS LaT2Al20 intermetallics mechanical properties anisotropic properties dynamical and thermodynamic properties first-principles calculations
Indexed ByCSCD
Language英语
Funding Project[Program for Ph. D Start-up Fund of Liaoning Province of China]
CSCD IDCSCD:6406784
Citation statistics
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/147867
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
Quan Shanyu,Zhang Xudong,Liu Cong,et al. First-principles investigations on structural stability, mechanical, and thermodynamic properties of LaT2Al20 (T = Ti, V, Cr, Nb, and Ta) intermetallic cage compounds[J]. CHINESE PHYSICS B,2018,27(12).
APA Quan Shanyu,Zhang Xudong,Liu Cong,&Jiang Wei.(2018).First-principles investigations on structural stability, mechanical, and thermodynamic properties of LaT2Al20 (T = Ti, V, Cr, Nb, and Ta) intermetallic cage compounds.CHINESE PHYSICS B,27(12).
MLA Quan Shanyu,et al."First-principles investigations on structural stability, mechanical, and thermodynamic properties of LaT2Al20 (T = Ti, V, Cr, Nb, and Ta) intermetallic cage compounds".CHINESE PHYSICS B 27.12(2018).
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
[Quan Shanyu]'s Articles
[Zhang Xudong]'s Articles
[Liu Cong]'s Articles
Baidu academic
Similar articles in Baidu academic
[Quan Shanyu]'s Articles
[Zhang Xudong]'s Articles
[Liu Cong]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Quan Shanyu]'s Articles
[Zhang Xudong]'s Articles
[Liu Cong]'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.