| The mechanism of theta- to alpha-Al2O3 phase transformation | |
| Huang, Yuanchao1; Peng, Xiao2,3,4; Chen, Xing-Qiu2,3 | |
| Corresponding Author | Huang, Yuanchao(huangyuanchao@zju.edu.cn) |
| 2021-05-15 | |
| Source Publication | JOURNAL OF ALLOYS AND COMPOUNDS
 |
| ISSN | 0925-8388 |
| Volume | 863Pages:5 |
| Abstract | The mechanism of theta- to alpha-Al2O3 phase transformation is proved by the "synchro-shear" model through the first-principles calculations. The proposed model is based on a reorganization of oxygen anions sublattice from f.c.c. to h.c.p. which is achieved by series of shears of the oxygen closed-stacking plane (20 (1) over bar) along the direction of [102] and a migration of Al-cations to the near octahedral interstices to form a "honey comb'' lattice. On this basis, it is concluded that there is a critical size of similar to 22.88 nm at which theta-Al2O3 is thermodynamically able to transform to an a form. The obtained data is in a good agreement with the experimental observations. (C) 2021 Elsevier B.V. All rights reserved. |
| Keyword | Aluminum oxide Density functional theory Synchro-shear phase transformation model Alumina Phase transformation First-principles calculations |
| Funding Organization | National Natural Science Foundation of China (NSFC) ; National Science Fund for Distinguished Young Scholars |
| DOI | 10.1016/j.jallcom.2021.158666 |
| Indexed By | SCI |
| Language | 英语 |
| Funding Project | National Natural Science Foundation of China (NSFC)[51471178] ; National Science Fund for Distinguished Young Scholars[51725103] |
| WOS Research Area | Chemistry ; Materials Science ; Metallurgy & Metallurgical Engineering |
| WOS Subject | Chemistry, Physical ; Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering |
| WOS ID | WOS:000621714200077 |
| Publisher | ELSEVIER SCIENCE SA |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/161411 |
| Collection | 中国科学院金属研究所 |
| Corresponding Author | Huang, Yuanchao |
| Affiliation | 1.Zhejiang Univ, ZJU Hangzhou Global Sci & Technol Innovat Ctr, Hangzhou 311200, Peoples R China 2.Chinese Acad Sci, Inst Met Res, Lab Corros & Protect, Shenyang 110016, Peoples R China 3.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China 4.Nanchang Hangkong Univ, Sch Mat Sci & Engn, 696 Fenghenan Ave, Nanchang 330063, Jiangxi, Peoples R China |
| Recommended Citation GB/T 7714 | Huang, Yuanchao,Peng, Xiao,Chen, Xing-Qiu. The mechanism of theta- to alpha-Al2O3 phase transformation[J]. JOURNAL OF ALLOYS AND COMPOUNDS,2021,863:5. |
| APA | Huang, Yuanchao,Peng, Xiao,&Chen, Xing-Qiu.(2021).The mechanism of theta- to alpha-Al2O3 phase transformation.JOURNAL OF ALLOYS AND COMPOUNDS,863,5. |
| MLA | Huang, Yuanchao,et al."The mechanism of theta- to alpha-Al2O3 phase transformation".JOURNAL OF ALLOYS AND COMPOUNDS 863(2021):5. |
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