Composition-dependent elastic properties in TiNi-Nb from first principle calculations
文献类型：期刊论文
| 作者 | Li, Xin ; Tu, Xiao-Qing ; Liu, Ben-Qiong ; Song, Jian-Ming ; Luo, Wei ; Lei, Yang ; Sun, Guang-Ai ; Chen, Bo ; Hu, Qing-Miao |
| 刊名 | JOURNAL OF ALLOYS AND COMPOUNDS
 |
| 出版日期 | 2017-06-05 |
| 卷号 | 706页码:260-266 |
| 关键词 | Intermetallics Crystal structure Elasticity Phase transitions Computer simulations |
| ISSN号 | 0925-8388 |
| 通讯作者 | Li, X (reprint author), CAEP, Key Lab Neutron Phys, Mianyang 621900, Peoples R China. ; Li, X (reprint author), CAEP, Inst Nucl Phys & Chem, Mianyang 621900, Peoples R China. |
| 中文摘要 | In this work, site-preference and elastic properties of TiNi-Nb austenite were investigated for various compositions, by using Exact Muffin-Tin Orbitals method in conjunction with Coherent Potential Approximation (EMTO-CPA). Moreover, composition-dependent elastic constants were calculated and used to explain the relation between composition and martensitic transition temperature. Our calculations suggested that Nb atoms prefer to occupy either Ni sites or Ti sites, depending strongly on composition. Variation of TiNi-Nb compositions is achieved through the formation of four sorts of defects: substituting Ti by Nb, substituting Ni by Nb, Ti anti-sites and Ni anti-sites. Our results suggested that c'increases when Ni is substituted by Nb, while c(44) increases when Ni is substituted by Nb or Ni antisites form. Moreover, the maps of composition-dependent elastic constants were presented. TiNi-Nb with high c'and c(44) could be obtained in Ni-deficient area. However, in Ni-excess area, only high c(44) could be obtained. Changing of martensitic transition temperature is sensitive to the variation of c(44), rather than c'. With the variation of c(44), we explained the composition-dependent martensitic transition temperature for TiNi-Nb. (C) 2017 Elsevier B. V. All rights reserved. |
| 学科主题 | Chemistry, Physical ; Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering |
| 收录类别 | SCI |
| 资助信息 | National Natural Science Foundation of China [11427810, 51231002]; MoST of China [2014CB644001]; Nature and Science Foundation of China [51171187, 51271181] |
| 语种 | 英语 |
| 公开日期 | 2017-08-17 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/78090]  |
| 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 | Li, Xin,Tu, Xiao-Qing,Liu, Ben-Qiong,et al. Composition-dependent elastic properties in TiNi-Nb from first principle calculations[J]. JOURNAL OF ALLOYS AND COMPOUNDS,2017,706:260-266. |
| APA | Li, Xin.,Tu, Xiao-Qing.,Liu, Ben-Qiong.,Song, Jian-Ming.,Luo, Wei.,...&Hu, Qing-Miao.(2017).Composition-dependent elastic properties in TiNi-Nb from first principle calculations.JOURNAL OF ALLOYS AND COMPOUNDS,706,260-266. |
| MLA | Li, Xin,et al."Composition-dependent elastic properties in TiNi-Nb from first principle calculations".JOURNAL OF ALLOYS AND COMPOUNDS 706(2017):260-266. |
入库方式： OAI收割
来源：金属研究所
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