| Generalized stacking fault energies and critical resolved shear stresses of random alpha-Ti-Al alloys from first-principles calculations | |
| Yu, Hui1,2,3; Cao, Shuo2; Youssef, Sabry S.2; Ma, Ying-Jie2; Lei, Jia-Feng2; Qi, Yang1; Hu, Qing-Miao2; Yang, Rui2 | |
| Corresponding Author | Cao, Shuo(scao14b@imr.ac.cn) ; Qi, Yang(qiyang@imp.neu.edu.cn) ; Hu, Qing-Miao(qmhu@imr.ac.cn) |
| 2021-01-05 | |
| Source Publication | JOURNAL OF ALLOYS AND COMPOUNDS
 |
| ISSN | 0925-8388 |
| Volume | 850Pages:11 |
| Abstract | The critical resolved shear stress (CRSS) and its related plastic deformation of titanium with hexagonal close packed structure are highly anisotropic, leading to low ductility of the material. Understanding the alloying effect on the CRSS is crucial for the improvement of the mechanical properties through rational composition design. Accurate prediction of the CRSS is not straightforward due to the atomic randomness of the alloy. The generalized stacking fault energies (GSFEs) for the basal and prismatic plane < a > slips of random alpha-Ti1-xAlx alloys (0 <= x <= 0.1875) are calculated by using first-principles methods including exact muffin-tin orbitals (EMTO) and plane-wave psuedopotential (VASP) methods in this work. The random distribution of Al in the alloy is treated by using both coherent potential approximation (CPA) for EMTO and special quasirandom structure (SQS) techniques for VASP. The CRSSs are then evaluated within the frame work of semi-discrete variational Peierls-Nabarro model. The VASP-SQS calculations with atomic relaxation generate reasonably good GSFE and CRSS compared with the EMTO-CPA and VASP-SQS calculations without atomic relaxation. For pure Ti, the unstable stacking fault energy (gamma(usf)) and CRSS (tau(a)) for the basal < a > slip are higher than those for the prismatic < a > slip. With increasing Al concentration x, gamma(b)(usf) for the basal < a > slip decreases whereas gamma(p)(usf) for the prismatic < a > increases. The CRSSs for the basal < a > slip (tau(b)(a)) and the prismatic < a > slip (tau(p)(a)) both increase with x while tau(p)(a) increases faster than tau(b)(a) such that tau(b)(a) approaches to tau(p)(a). The calculated CRSSs explain successfully our recently measured mechanical properties (yield strength, fracture toughness, ultimate strength, and elongation) of the alpha-Ti1-xAlx alloy against x. (C) 2020 Elsevier B.V. All rights reserved. |
| Keyword | Generalized stacking fault energy Critical resolved shear stress Titanium alloy First-principles calculations |
| Funding Organization | National Key Research and Development Program of China ; Nature and Science Foundation of China ; China Postdoctoral Science Foundation |
| DOI | 10.1016/j.jallcom.2020.156314 |
| Indexed By | SCI |
| Language | 英语 |
| Funding Project | National Key Research and Development Program of China[2016YFB0701301] ; Nature and Science Foundation of China[91860107] ; China Postdoctoral Science Foundation[2019M661149] |
| WOS Research Area | Chemistry ; Materials Science ; Metallurgy & Metallurgical Engineering |
| WOS Subject | Chemistry, Physical ; Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering |
| WOS ID | WOS:000573235300001 |
| Publisher | ELSEVIER SCIENCE SA |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/140712 |
| Collection | 中国科学院金属研究所 |
| Corresponding Author | Cao, Shuo; Qi, Yang; Hu, Qing-Miao |
| Affiliation | 1.Northeastern Univ, Sch Mat Sci & Engn, Wenhua Rd 3-11, Shenyang 110819, Peoples R China 2.Chinese Acad Sci, Inst Met Res, Wenhua Rd 72, Shenyang 110016, Peoples R China 3.Shenyang Univ Technol, Sch Informat Sci & Engn, Shenyang 111003, Peoples R China |
| Recommended Citation GB/T 7714 | Yu, Hui,Cao, Shuo,Youssef, Sabry S.,et al. Generalized stacking fault energies and critical resolved shear stresses of random alpha-Ti-Al alloys from first-principles calculations[J]. JOURNAL OF ALLOYS AND COMPOUNDS,2021,850:11. |
| APA | Yu, Hui.,Cao, Shuo.,Youssef, Sabry S..,Ma, Ying-Jie.,Lei, Jia-Feng.,...&Yang, Rui.(2021).Generalized stacking fault energies and critical resolved shear stresses of random alpha-Ti-Al alloys from first-principles calculations.JOURNAL OF ALLOYS AND COMPOUNDS,850,11. |
| MLA | Yu, Hui,et al."Generalized stacking fault energies and critical resolved shear stresses of random alpha-Ti-Al alloys from first-principles calculations".JOURNAL OF ALLOYS AND COMPOUNDS 850(2021):11. |
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