| First-principles investigation of 3d transition elements in L1(0) TiAl | |
| Dang, Hong-Li ; Wang, Chong-Yu ; Yu, Tao | |
| 2010-05-06 ; 2010-05-06 | |
| 会议名称 | JOURNAL OF APPLIED PHYSICS ; 28th International Conference on the Physics of Semiconductors (ICPS-28) ; Vienna, AUSTRIA ; Web of Science |
| 关键词 | ALLOYING ELEMENTS SITE PREFERENCE ELECTRONIC-STRUCTURE MN SUBSTITUTIONS BASE ALLOYS COMPOUND NB DEFORMATION OCCUPANCIES ALUMINIDES Physics, Applied |
| 中文摘要 | The effect of 3d transition elements (such as V, Cr, Mn, Fe, Co, and Ni additions) on material properties in L1(0) TiAl has been studied using the first-principles DMol and discrete variational method within the framework of the density-functional theory. The transfer energy calculation indicates that all these 3d elements show a tendency to substitute for Al sites in the stoichiometric TiAl alloy, with the increasing order V < Cr < Mn < Ni < Fe < Co. Our results show that the local distortion of crystal lattice around an impurity atom is nonuniform, and it is found that the important influencing factors on the local lattice distortion are the impurity atom size and the site preference. Based on the effects of the doped alloying elements on the structural parameters and mechanical properties, we conclude that the larger bond strength and the smaller axial ratio benefit the ductility. (c) 2007 American Institute of Physics. |
| 会议录出版者 | AMER INST PHYSICS ; MELVILLE ; CIRCULATION & FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA |
| 语种 | 英语 ; 英语 |
| 内容类型 | 会议论文 |
| 源URL | [http://hdl.handle.net/123456789/6868]  |
| 专题 | 清华大学 |
| 推荐引用方式 GB/T 7714 | Dang, Hong-Li,Wang, Chong-Yu,Yu, Tao. First-principles investigation of 3d transition elements in L1(0) TiAl[C]. 见:JOURNAL OF APPLIED PHYSICS, 28th International Conference on the Physics of Semiconductors (ICPS-28), Vienna, AUSTRIA, Web of Science. |
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