Vacancy ordered phases of nonstoichiometric hafnium carbide from evolutionary crystal structure predictions
文献类型：期刊论文
| 作者 | Kostenko, Maxim G.1; Li, Jingyu2; Zeng, Zhi2; Zhang, Yongsheng2; Sharf, Sergey V.3; Gusev, Aleksandr I.4; Lukoyanov, Alexey V.5,6 |
| 刊名 | JOURNAL OF ALLOYS AND COMPOUNDS
 |
| 出版日期 | 2022-01-25 |
| 卷号 | 891 |
| 关键词 | Hafnium carbide Nonstoichiometry Vacancies Ordering Crystal structure prediction Superstructures Mechanical properties First-principles calculations |
| ISSN号 | 0925-8388 |
| DOI | 10.1016/j.jallcom.2021.162063 |
| 通讯作者 | Kostenko, Maxim G.(makskostenko@yandex.ru) |
| 英文摘要 | Carbides of IV and V group transitional metals with B1 structure have large homogeneity regions due to high amounts of vacancies in the carbon sublattice. Ordering of the vacancies leads to formation of new phases with different compositions and crystal structures. In this work, we performed a theoretical search for the ordered phases in hafnium carbide using evolutionary algorithm USPEX for crystal structure prediction. Four thermodynamically stable compounds with stoichiometries Hf3C2, Hf4C3, Hf7C6 and Hf9C8 as well as near-to-equilibrium variants Hf9C7, Hf5C4, and Hf6C5 have been found in the composition range HfC0.67-HfC1.0. All the stable and meta-stable phases are formed by vacancy ordering in the carbon sublattice of B1 structure. We also described possible ordered structures for hypothetical compositions Hf10C7, Hf7C5, Hf8C7 and Hf10C9. This allowed us to investigate the effect of vacancy concentration on the structural and mechanical properties. The calculations have demonstrated the ordered vacancies with a concentration of less than approximately 11% do not deteriorate the mechanical properties of hafnium carbide. The hardness of ordered phases with vacancy concentrations less than 16.7% is higher as compared to the defect-free HfC. (C) 2021 Elsevier B.V. All rights reserved. |
| WOS关键词 | TOTAL-ENERGY CALCULATIONS ; MECHANICAL-PROPERTIES ; STABILITY ; CARBON |
| 资助项目 | Russian Foundation for Basic Research[20-52-53010] ; National Natural Science Foundation of China[12011530066] ; National Natural Science Foundation of China[11774347] |
| WOS研究方向 | Chemistry ; Materials Science ; Metallurgy & Metallurgical Engineering |
| 语种 | 英语 |
| WOS记录号 | WOS:000706783800006 |
| 出版者 | ELSEVIER SCIENCE SA |
| 资助机构 | Russian Foundation for Basic Research ; National Natural Science Foundation of China |
| 源URL | [http://ir.hfcas.ac.cn:8080/handle/334002/125583]  |
| 专题 | 中国科学院合肥物质科学研究院 |
| 通讯作者 | Kostenko, Maxim G. |
| 作者单位 | 1.Skolkovo Inst Sci & Technol, Moscow 121205, Russia 2.Chinese Acad Sci, HFIPS, Inst Solid State Phys, Key Lab Mat Phys, Hefei 230031, Peoples R China 3.Russian Acad Sci, Ural Branch, NN Krasovskii Inst Math & Mech, Ekaterinburg 620108, Russia 4.Russian Acad Sci, Ural Branch, Inst Solid State Chem, Ekaterinburg 620108, Russia 5.Russian Acad Sci, Ural Branch, MN Mikheev Inst Met Phys, Ekaterinburg 620108, Russia 6.Ural Fed Univ, Ekaterinburg 620002, Russia |
| 推荐引用方式 GB/T 7714 | Kostenko, Maxim G.,Li, Jingyu,Zeng, Zhi,et al. Vacancy ordered phases of nonstoichiometric hafnium carbide from evolutionary crystal structure predictions[J]. JOURNAL OF ALLOYS AND COMPOUNDS,2022,891. |
| APA | Kostenko, Maxim G..,Li, Jingyu.,Zeng, Zhi.,Zhang, Yongsheng.,Sharf, Sergey V..,...&Lukoyanov, Alexey V..(2022).Vacancy ordered phases of nonstoichiometric hafnium carbide from evolutionary crystal structure predictions.JOURNAL OF ALLOYS AND COMPOUNDS,891. |
| MLA | Kostenko, Maxim G.,et al."Vacancy ordered phases of nonstoichiometric hafnium carbide from evolutionary crystal structure predictions".JOURNAL OF ALLOYS AND COMPOUNDS 891(2022). |
入库方式： OAI收割
来源：合肥物质科学研究院
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