First-principles study of lattice dynamic of IrTi alloy
文献类型：期刊论文
| 作者 | Zhang Wei1; Chen Wen-Zhou2; Jiang Zhen-Yi2 |
| 刊名 | ACTA PHYSICA SINICA
 |
| 出版日期 | 2012-07-01 |
| 卷号 | 61 |
| 关键词 | Martensitic Transformations Phonons And Vibrations In Crystal Lattices Density Functional Theory |
| ISSN号 | 1000-3290 |
| 文献子类 | Article |
| 英文摘要 | The structural behaviors of IrTi are studied using first-principles density-functional theory with pseudopotentials and a plane-wave basis. Phonon calculations indicate that the tetragonal (L1(0)) structure is dynamically unstable. We obtain the orthorhombic structure (Cmmm) which is shown to be a global energy minimum by the frozen phonon method. The resulting structure is mechanically and dynamically stable and its lattice constant is similar to the experimentally observed lattice constant of low-temperature structure, which demonstrates that the low-temperature phase of IrTi is the orthorhombic structure (Cmmm). Thus, we put an end to the experimental debate regarding the low-temperature phase: whether it is orthorhombic or monoclinic, and demonstrate theoretically that the IrTi alloys will undergo a cubic -> tetragonal -> orthorhombic transformation. |
| WOS关键词 | AB-INITIO ; TRANSITION ; PRESSURE ; METALS |
| 语种 | 英语 |
| WOS记录号 | WOS:000307422900060 |
| 出版者 | CHINESE PHYSICAL SOC |
| 源URL | [http://119.78.100.186/handle/113462/48605]  |
| 专题 | 中国科学院近代物理研究所 |
| 通讯作者 | Zhang Wei |
| 作者单位 | 1.Xian Univ Posts & Telecommun, Sch Sci, Xian 710121, Peoples R China 2.NW Univ Xian, Inst Modern Phys, Xian 710069, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhang Wei,Chen Wen-Zhou,Jiang Zhen-Yi. First-principles study of lattice dynamic of IrTi alloy[J]. ACTA PHYSICA SINICA,2012,61. |
| APA | Zhang Wei,Chen Wen-Zhou,&Jiang Zhen-Yi.(2012).First-principles study of lattice dynamic of IrTi alloy.ACTA PHYSICA SINICA,61. |
| MLA | Zhang Wei,et al."First-principles study of lattice dynamic of IrTi alloy".ACTA PHYSICA SINICA 61(2012). |
入库方式： OAI收割
来源：近代物理研究所
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