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 Shanyu1; Zhang Xudong1; Liu Cong1; Jiang Wei1 | |
2018 | |
Source Publication | CHINESE PHYSICS B
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ISSN | 1674-1056 |
Volume | 27Issue: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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