First-principles investigations on structural stability, mechanical, and thermodynamic properties of LaT2Al20 (T = Ti, V, Cr, Nb, and Ta) intermetallic cage compounds
文献类型：期刊论文
| 作者 | Quan Shanyu1; Zhang Xudong1; Liu Cong1; Jiang Wei1 |
| 刊名 | CHINESE PHYSICS B
 |
| 出版日期 | 2018 |
| 卷号 | 27期号:12 |
| 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 |
| ISSN号 | 1674-1056 |
| 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 |
| 英文摘要 | 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. |
| 资助项目 | [Program for Ph. D Start-up Fund of Liaoning Province of China] |
| 语种 | 英语 |
| CSCD记录号 | CSCD:6406784 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/147865]  |
| 专题 | 金属研究所_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). |
入库方式： OAI收割
来源：金属研究所
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