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
其他题名	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
发表期刊	CHINESE PHYSICS B
ISSN	1674-1056
卷号	27 期号:12
摘要	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.
其他摘要	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.
关键词	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
收录类别	CSCD
语种	英语
资助项目	[Program for Ph. D Start-up Fund of Liaoning Province of China]
CSCD记录号	CSCD:6406784
引用统计
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/147867
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	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).