Selective oxidation of thermoelectric TiNiSn
文献类型：期刊论文
| 作者 | Music, Denis; Chang, Keke |
| 刊名 | COMPUTATIONAL MATERIALS SCIENCE
 |
| 出版日期 | 2021 |
| 卷号 | 198 |
| 关键词 | HALF-HEUSLER AB-INITIO THERMODYNAMIC EVALUATION DEPENDENT STABILITY PHASE-FORMATION TI ZR SYSTEMS CR FE |
| 英文摘要 | Multiscale modelling, involving thermodynamic assessment and molecular dynamics based on density functional theory, was employed to unravel oxidation mechanisms pertinent to half-Heusler TiNiSn (space group F-43 m), in particular counterintuitive Ni inertness. O-2 molecules dissociate and chemisorb onto TiNiSn(0 0 1) and TiNiSn (110), which is followed by ingress of O. Both Ti and Sn egress, while Ni is less mobile. Such diffusion processes yield point defects (vacancies and interstitials) and give rise to Ti and Sn binary oxide formation, while Ni is inert, which may be corelated to its relatively low mobility. Based on the Mulliken analysis and thermodynamics at 900 K, the Ti oxide formation sequence is suggested to be Ti2O3 -> Ti3O5 -> TiO2 -> TiO. These data explain the experimental observations on the Ni inertness during oxidation of TiNiSn. |
| 源URL | [http://ir.nimte.ac.cn/handle/174433/21439]  |
| 专题 | 2021专题_期刊论文 |
| 作者单位 | Music, D (corresponding author), Malmo Univ, Dept Mat Sci & Appl Math, SE-20506 Malmo, Sweden. |
| 推荐引用方式 GB/T 7714 | Music, Denis,Chang, Keke. Selective oxidation of thermoelectric TiNiSn[J]. COMPUTATIONAL MATERIALS SCIENCE,2021,198. |
| APA | Music, Denis,&Chang, Keke.(2021).Selective oxidation of thermoelectric TiNiSn.COMPUTATIONAL MATERIALS SCIENCE,198. |
| MLA | Music, Denis,et al."Selective oxidation of thermoelectric TiNiSn".COMPUTATIONAL MATERIALS SCIENCE 198(2021). |
入库方式： OAI收割
来源：宁波材料技术与工程研究所
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