First-principles investigations on structural stability, mechanical, and thermodynamic properties of LaT2Al20 (T = Ti, V, Cr, Nb, and Ta) intermetallic cage compounds

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	First-principles investigations on structural stability, mechanical, and thermodynamic properties of LaT2Al20 (T = Ti, V, Cr, Nb, and Ta) intermetallic cage compounds
Alternative Title	First-principles investigations on structural stability,mechanical,and thermodynamic properties of LaT_2Al_(20) (T=Ti,V,Cr,Nb,and Ta) intermetallic cage compounds
	Quan Shanyu 1; Zhang Xudong 1; Liu Cong 1; Jiang Wei 1
	2018
Source Publication	CHINESE PHYSICS B
ISSN	1674-1056
Volume	27 Issue:12
Abstract	First 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 Abstract	First 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.
Keyword	MAGNETIC-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 By	CSCD
Language	英语
Funding Project	[Program for Ph. D Start-up Fund of Liaoning Province of China]
CSCD ID	CSCD:6406784
Citation statistics
Document Type	期刊论文
Identifier	http://ir.imr.ac.cn/handle/321006/147867
Collection	中国科学院金属研究所
Affiliation	1.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).

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