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Improving the mechanical properties of HfC-based ceramics by exploring composition space of Hf1-Ta C and HfC1-Nстатья
Информация о цитировании статьи получена из
Web of Science
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 4 марта 2022 г.
- Авторы: Peng Junhui, Tikhonov Evgenii
- Журнал: Computational Materials Science
- Том: 195
- Год издания: 2021
- Издательство: Elsevier BV
- Местоположение издательства: Netherlands
- Первая страница: 110464
- DOI: 10.1016/j.commatsci.2021.110464
- Аннотация: This paper presented a comprehensive study of structural and mechanical properties of HfC-TaC and HfC-HfN based ceramics. Using evolutionary algorithm and first-principles method, we firstly explored crystal structures of ternary Hf1-xTaxC and HfC1-xNx compounds. Besides those known structures, several new structures were predicted to be thermodynamically stable or metastable. The simulated X-ray diffraction patterns and structural analysis has shown that ternary Hf1-xTaxC and HfC1-xNx compounds all belong to be rock salt structure with [Hf6-xTaxC], [Hf6C] or [Hf6N] octahedra as structural basis. Then, the mechanical properties of ternary Hf1-xTaxC and HfC1-xNx along with binary HfC, TaC, and HfN compounds were calculated by a first-principles method. We found that the maximum shear and elastic moduli, Vickers hardness and fracture toughness of ternary Hf1-xTaxC and HfC1-xNx compounds were higher than those of binary HfC, TaC, and HfN compounds due to alloying strengthening; our present finding agrees well with those previous experimental studies. Finally, the relationship between the mechanical properties and valence electron concentration (VEC) of Hf1-xTaxC and HfC1-xNx compounds was studied. We show that both Hf1-xTaxC and HfC1-xNx compounds have the maximum Vickers hardness at VEC around 8.3. But for other mechanical properties, there is no general rule for predicting their maximum values.
- Добавил в систему: Тихонов Евгений Васильевич