Structural, mechanical, thermodynamics properties and phase transition of FeVSb
文献类型：期刊论文
| 作者 | B. Kong ; B. Zhu ; Y. Cheng ; L. Zhang ; Q. X. Zeng ; X. W. Sun |
| 刊名 | Physica B-Condensed Matter
 |
| 出版日期 | 2011 |
| 卷号 | 406期号:15-16页码:3003-3010 |
| 关键词 | FeVSb Mechanical properties Thermodynamics properties Phase transition Generalized gradient approximation semi-heusler compounds ab-initio calculations electronic-structure elastic-constants thermoelectric-materials transport-properties crystals pressure gap instabilities |
| ISSN号 | 0921-4526 |
| 中文摘要 | The structural, mechanical, thermodynamics properties and phase transition of FeVSb are investigated extensively using the first principle calculations and the quasi-harmonic Debye model. From the calculated elastic constants of cubic FeVSb, some other mechanical quantities, such as bulk modulus and Poisson's ratio, are drawn. Surprisingly, it is found that almost all these mechanical quantities are larger than those of CoVSb (Bo Kong et al., J. Alloys Compd. 509 (2011) 2611); the obtained corresponding transition pressure from fcc to hcp is also larger than that of CoVSb. For these distinctions, their complete different electronic and magnetic behaviors in their cubic structures may be responsible. However, in their hexagonal structures, atomic configurations are similar in terms of the analysis of both the ground-state structure and enthalpy-pressure curves. It is also shown that the elastic instability of cubic FeVSb does not appear with pressure upto 120 GPa and should not be a reason for the pressure-induced phase transition. In addition, heat capacity, Debye temperatures, and so on are obtained successfully for cubic FeVSb under the quasi-harmonic Debye model. Furthermore, we attempt to explore the phase diagram of FeVSb with the model. (C) 2011 Elsevier B.V. All rights reserved. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/30434]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 推荐引用方式 GB/T 7714 | B. Kong,B. Zhu,Y. Cheng,et al. Structural, mechanical, thermodynamics properties and phase transition of FeVSb[J]. Physica B-Condensed Matter,2011,406(15-16):3003-3010. |
| APA | B. Kong,B. Zhu,Y. Cheng,L. Zhang,Q. X. Zeng,&X. W. Sun.(2011).Structural, mechanical, thermodynamics properties and phase transition of FeVSb.Physica B-Condensed Matter,406(15-16),3003-3010. |
| MLA | B. Kong,et al."Structural, mechanical, thermodynamics properties and phase transition of FeVSb".Physica B-Condensed Matter 406.15-16(2011):3003-3010. |
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。