Atomistic simulation on the phase stability, site preference and lattice parameters for LaCo13-xTx (T = Cr, Mn, V, Ti) and LaCo13Hx
文献类型：期刊论文
| 作者 | Xiao, LP ; Shen, J ; Jia, L |
| 刊名 | COMPUTATIONAL MATERIALS SCIENCE
 |
| 出版日期 | 2008 |
| 卷号 | 43期号:3页码:417 |
| 关键词 | MAGNETIC ENTROPY CHANGE INTERSTITIAL COMPOUNDS NITRIDES MAGNETOSTRICTION |
| ISSN号 | 0927-0256 |
| 通讯作者 | Xiao, LP: Univ Sci & Technol Beijing, Inst Appl Phys, Beijing 100083, Peoples R China. |
| 中文摘要 | The phase stability, structural parameters, and site preference of LaCo13-xTx (T = Cr, Mn, V, Ti) and LaCo13Hx are studied by using interatomic potentials based on Chen's lattice inversion technique. The results show that the ternary elements can decrease the cohesive energy markedly. It is proved that these elements can stabilize LaCo13-xTx with the NaZn13 structure. Also, we study the volume variation of LaCo13Hx with different temperature. After introducing H atoms, lattice constants and volumes of the compounds are increased significantly. Moreover, the hydrogen atoms preferentially occupy 24d sites. The calculated results indicate that the inverted pair potentials are valid for studying the structural properties of these kinds of materials and some related hydrides. (C) 2008 Elsevier B.V. All rights reserved. |
| 收录类别 | SCI |
| 资助信息 | National 973 Project [2006CB605101] |
| 语种 | 英语 |
| 公开日期 | 2013-09-17 |
| 源URL | [http://ir.iphy.ac.cn/handle/311004/34063]  |
| 专题 | 物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文 |
| 推荐引用方式 GB/T 7714 | Xiao, LP,Shen, J,Jia, L. Atomistic simulation on the phase stability, site preference and lattice parameters for LaCo13-xTx (T = Cr, Mn, V, Ti) and LaCo13Hx[J]. COMPUTATIONAL MATERIALS SCIENCE,2008,43(3):417. |
| APA | Xiao, LP,Shen, J,&Jia, L.(2008).Atomistic simulation on the phase stability, site preference and lattice parameters for LaCo13-xTx (T = Cr, Mn, V, Ti) and LaCo13Hx.COMPUTATIONAL MATERIALS SCIENCE,43(3),417. |
| MLA | Xiao, LP,et al."Atomistic simulation on the phase stability, site preference and lattice parameters for LaCo13-xTx (T = Cr, Mn, V, Ti) and LaCo13Hx".COMPUTATIONAL MATERIALS SCIENCE 43.3(2008):417. |
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来源：物理研究所
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