Ab initio study of polymorphism in layered ternary carbide M(4)AlC(3) (M = V, Nb and Ta)
文献类型：期刊论文
| 作者 | J. Y. Wang ; J. M. Wang ; Y. C. Zhou ; Z. J. Lin ; C. F. Hu |
| 刊名 | Scripta Materialia
 |
| 出版日期 | 2008 |
| 卷号 | 58期号:12页码:1043-1046 |
| 关键词 | carbides phase stability density functional calculation thermodynamic phase thin-films mechanical-properties 1st-principles ti3sic2 ta4alc3 transformation deformation stability ti3gec2 growth |
| ISSN号 | 1359-6462 |
| 中文摘要 | The mechanical and thermodynamic stabilities of M(4)AlC(3) (M = V, Nb and Ta) and Ti(4)AlN(3) polymorphs were investigated by means of the first-principles pseudopotential total energy method. All compounds satisfied the Born criteria for mechanical stability, but had different thermodynamic stabilities. Only Ta(4)AlC(3) showed a possible polymorphic phase transformation driven by thermodynamic competition. The present theoretical results support the polymorphism of Ta(4)AlC(3) in experimental synthesis and explain the underlying thermodynamic mechanism. Polymorphism was excluded from V(4)AlC(3), Nb(4)AlC(3) and Ti(4)AlN(3). (C) 2008 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/33135]  |
| 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 | J. Y. Wang,J. M. Wang,Y. C. Zhou,et al. Ab initio study of polymorphism in layered ternary carbide M(4)AlC(3) (M = V, Nb and Ta)[J]. Scripta Materialia,2008,58(12):1043-1046. |
| APA | J. Y. Wang,J. M. Wang,Y. C. Zhou,Z. J. Lin,&C. F. Hu.(2008).Ab initio study of polymorphism in layered ternary carbide M(4)AlC(3) (M = V, Nb and Ta).Scripta Materialia,58(12),1043-1046. |
| MLA | J. Y. Wang,et al."Ab initio study of polymorphism in layered ternary carbide M(4)AlC(3) (M = V, Nb and Ta)".Scripta Materialia 58.12(2008):1043-1046. |
入库方式： OAI收割
来源：金属研究所
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