Lattice stabilities, mechanical and thermodynamic properties of Al3Tm and Al3Lu intermetallics under high pressure from first-principles calculations
文献类型：期刊论文
| 作者 | Zhang XuDong2; Jiang Wei2 |
| 刊名 | CHINESE PHYSICS B
 |
| 出版日期 | 2016 |
| 卷号 | 25期号:2 |
| 关键词 | SOLID-ELECTROLYTE INTERPHASE ELASTIC PROPERTIES SC ALLOY PRECIPITATION ZR ANISOTROPY LI2CO3 ER LA lattice stability mechanical properties thermodynamic properties |
| ISSN号 | 1674-1056 |
| 其他题名 | Lattice stabilities, mechanical and thermodynamic properties of Al_3Tm and Al_3Lu intermetallics under high pressure from first-principles calculations |
| 英文摘要 | The effects of high pressure on lattice stability, mechanical and thermodynamic properties of L1(2) structure Al3Tm and Al3Lu are studied by first-principles calculations within the VASP code. The phonon dispersion curves and density of phonon states are calculated by using the PHONONPY code. Our results agree well with the available experimental and theoretical values. The vibrational properties indicate that Al3Tm and Al3Lu keep their dynamical stabilities in L1(2) structure up to 100 GPa. The elastic properties and Debye temperatures for Al3Tm and Al3Lu increase with the increase of pressure. The mechanical anisotropic properties are discussed by using anisotropic indices A(G), A(U), A(Z), and the three-dimensional (3D) curved surface of Young's modulus. The calculated results show that Al3Tm and Al3Lu are both isotropic at 0 GPa and anisotropic under high pressure. In the present work, the sound velocities in different directions for Al3Tm and Al3Lu are also predicted under high pressure. We also calculate the thermodynamic properties and provide the relationships between thermal parameters and temperature/pressure. These results can provide theoretical support for further experimental work and industrial applications. |
| 资助项目 | [Scientific Technology Plan of the Educational Department of Liaoning Province and Liaoning Innovative Research Team in University, China] ; [Program for the Young Teacher Cultivation Fund of Shenyang University of Technology, China] |
| 语种 | 英语 |
| CSCD记录号 | CSCD:5628735 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/155970]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 作者单位 | 1.中国科学院金属研究所 2.沈阳大学 |
| 推荐引用方式 GB/T 7714 | Zhang XuDong,Jiang Wei. Lattice stabilities, mechanical and thermodynamic properties of Al3Tm and Al3Lu intermetallics under high pressure from first-principles calculations[J]. CHINESE PHYSICS B,2016,25(2). |
| APA | Zhang XuDong,&Jiang Wei.(2016).Lattice stabilities, mechanical and thermodynamic properties of Al3Tm and Al3Lu intermetallics under high pressure from first-principles calculations.CHINESE PHYSICS B,25(2). |
| MLA | Zhang XuDong,et al."Lattice stabilities, mechanical and thermodynamic properties of Al3Tm and Al3Lu intermetallics under high pressure from first-principles calculations".CHINESE PHYSICS B 25.2(2016). |
入库方式： OAI收割
来源：金属研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。