Revisiting intrinsic brittleness and deformation behavior of B2 NiAl intermetallic compound: A first-principles study
文献类型：期刊论文
| 作者 | Xing, Hui; Dong, Anping; Huang, Jian1; Zhang, Jiao2; Sun, Baode2,3 |
| 刊名 | JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
 |
| 出版日期 | 2018 |
| 卷号 | 34期号:4页码:620 |
| 关键词 | Intermetallics Mechanical properties Computer simulation |
| ISSN号 | 1005-0302 |
| DOI | 10.1016/j.jmst.2017.11.038 |
| 英文摘要 | For NiAl intermetallic compound with B2 structure, there is still no calculation combining models of single and multiple layers while using the same basic set. Furthermore, some recently proposed criteria for brittleness and toughness have not been used to analyze its deformation behavior. Thus, first-principles calculation was applied to comprehensively study the elastic properties, ideal strength, generalized stacking fault energy and surface energy of B2-NiAl intermetallic compound. The results suggest that calculations based on the current basic set give more accurate lattice parameters and elastic moduli. The Pugh criterion and Cauchy pressure cannot be used to interpret the intrinsic brittleness of NiAl. In comparison, the ductility parameter based on the strain energy under elastic instability and ZCT and Rice criteria based on generalized stacking fault energy and surface energy successfully identify the intrinsic brittleness of the NiAl intermetallic compound. The reason why [111] slip always occurs in the deformation along [100] direction was clarified by examining the critical value for brittle-ductile transition. The results of density of state indicate shear deformation has less impact on structural stability, and the change of charge density difference implies that < 001 > shear induces more intensive redistribution of charge density, which is well correlated to the brittleness and deformation behavior of NiAl intermetallic compound. (C) 2017 Published by Elsevier Ltd on behalf of The editorial office of Journal of Materials Science & Technology. |
| 学科主题 | Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering |
| WOS记录号 | WOS:000428188900005 |
| 出版者 | JOURNAL MATER SCI TECHNOL |
| 资助机构 | The authors acknowledge the financial supports from the National Natural Science Foundation of China (Grant No.51771118, U1760110, and 51627802), the Science and Technology Committee of Shanghai Municipality (Grant No. 17QC1400800 and 16DZ2260602) and the State Key Laboratory of Solidification Processing in NWPU (Grant No. SKLSP201732). The authors also gratefully acknowledge Prof. Shigenobu Ogata (Osaka University) for the guidance on the calculations of ideal strength. ; The authors acknowledge the financial supports from the National Natural Science Foundation of China (Grant No.51771118, U1760110, and 51627802), the Science and Technology Committee of Shanghai Municipality (Grant No. 17QC1400800 and 16DZ2260602) and the State Key Laboratory of Solidification Processing in NWPU (Grant No. SKLSP201732). The authors also gratefully acknowledge Prof. Shigenobu Ogata (Osaka University) for the guidance on the calculations of ideal strength. |
| 源URL | [http://ir.sic.ac.cn/handle/331005/25046]  |
| 专题 | 中国科学院上海硅酸盐研究所 |
| 作者单位 | 1.Shanghai Jiao Tong Univ, Shanghai Key Lab Adv High Temp Mat & Precis Formi, Shanghai 200240, Peoples R China 2.Chinese Acad Sci, Shanghai Inst Ceram, State Key Lab Performance Ceram & Superfine Micro, Shanghai 200050, Peoples R China 3.Shanghai Jiao Tong Univ, Collaborat Innovat Ctr Adv Ship & Deep Sea Explor, Shanghai 200240, Peoples R China 4.Shanghai Jiao Tong Univ, State Key Lab Met Matrix Composites, Shanghai 200240, Peoples R China |
| 推荐引用方式 GB/T 7714 | Xing, Hui,Dong, Anping,Huang, Jian,et al. Revisiting intrinsic brittleness and deformation behavior of B2 NiAl intermetallic compound: A first-principles study[J]. JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY,2018,34(4):620, 626. |
| APA | Xing, Hui,Dong, Anping,Huang, Jian,Zhang, Jiao,&Sun, Baode.(2018).Revisiting intrinsic brittleness and deformation behavior of B2 NiAl intermetallic compound: A first-principles study.JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY,34(4),620. |
| MLA | Xing, Hui,et al."Revisiting intrinsic brittleness and deformation behavior of B2 NiAl intermetallic compound: A first-principles study".JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY 34.4(2018):620. |
入库方式： OAI收割
来源：上海硅酸盐研究所
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