| Electronic structures and shape-memory behavior of Ti50Ni50-xCux (x = 0, 6.25, 12.5, 18.75 and 25.0 at%) by density functional theory | |
| Y. Y. Teng; S. L. Zhu; F. H. Wang; W. T. Wu | |
| 2007 | |
| Source Publication | Physica B-Condensed Matter
 |
| ISSN | 0921-4526 |
| Volume | 393Issue:1-2Pages:18-23 |
| Abstract | The electronic structures and mechanical properties of a series of CsCl-type Ti50Ni50-x,Cu-x (x = 0, 6.25, 12.5, 18.75 and 25.0 at%,) shape-memory alloys have been investigated using the density functional theory (DFT) with a plane-wave pseudo-potential. It is found that the calculated formation energies and equilibrium lattice constants increase with Cu content increasing. The calculated bulk modulus (B) and Young modulus of these alloys are in good agreement with the available values. By comparing the shear constants C and anisotropy factors A of these alloys, the tendency of their martensitic transformation (MT) behaviors is deduced. The softening of both C and A for TiNi (Ti50Ni50-xCux (x = 0)) Would lead an MT of B2 -> B 19' while a MT of B2 -> B19 would occur when Cu contents >= 18.75 at%. A two-step MT, B2 -> B19 -> B19', however, would take place with Cu content increasing. (c) 2007 Elsevier B.V. All rights reserved. |
| description.department | shenyang inst aeronaut engn, sch aerosp engn, shenyang 110136, peoples r china. chinese acad sci, state key lab corros & protect, inst met res, shenyang 110016, peoples r china.;teng, yy (reprint author), shenyang inst aeronaut engn, sch aerosp engn, daoyi s st 37, shenyang 110136, peoples r china;yyteng2005@yahoo.com.cn |
| Keyword | Density Functional Theory Tinicu Alloy Electronic Structure Mechanical Properties Ni-cu Alloys Martensitic-transformation Population Analysis |
| URL | 查看原文 |
| WOS ID | WOS:000246242500004 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/33837 |
| Collection | 中国科学院金属研究所 |
| Recommended Citation GB/T 7714 | Y. Y. Teng,S. L. Zhu,F. H. Wang,et al. Electronic structures and shape-memory behavior of Ti50Ni50-xCux (x = 0, 6.25, 12.5, 18.75 and 25.0 at%) by density functional theory[J]. Physica B-Condensed Matter,2007,393(1-2):18-23. |
| APA | Y. Y. Teng,S. L. Zhu,F. H. Wang,&W. T. Wu.(2007).Electronic structures and shape-memory behavior of Ti50Ni50-xCux (x = 0, 6.25, 12.5, 18.75 and 25.0 at%) by density functional theory.Physica B-Condensed Matter,393(1-2),18-23. |
| MLA | Y. Y. Teng,et al."Electronic structures and shape-memory behavior of Ti50Ni50-xCux (x = 0, 6.25, 12.5, 18.75 and 25.0 at%) by density functional theory".Physica B-Condensed Matter 393.1-2(2007):18-23. |
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