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Vacancy on Structures, Mechanical Properties and Electronic Properties of Ternary Hf-Ta-C System: a First-principles Studyстатья
Дата последнего поиска статьи во внешних источниках: 4 марта 2022 г.
- Авторы: Junhui PENG, TIKHONOV Evgenii
- Журнал: Wuji Cailiao Xuebao/Journal of Inorganic Materials
- Год издания: 2021
- Издательство: Kexue Chubaneshe/Science Press
- Местоположение издательства: China
- Первая страница: 179
- DOI: 10.15541/jim202100179
- Аннотация: In this study, the first-principles method was used to predict the vacancy ordered structures of ternary Hf-Ta-Csystem and the effect of vacancy on its mechanical properties.Crystal structure of (Hf, Ta)C1-xunder ambient pressure were predicted by first-principles evolutionary using USPEX software.This calculation found for the first time, based on our knowledge, 5 stable and 3 metastable vacancy ordered structures which all share the rock-salt structure.Then, mechanical properties of (Hf, Ta)C1-xvacancy ordered structureswere calculated by the first-principles method, and change of mechanical properties with the concentration of vacancy was analyzed. They all showed high bulk modulus, shear modulus, elastic modulus and Vickers hardness. Their moduli and hardness decrease with the increase of the concentration of vacancyat the same Hf/Ta ratio. In the end,their electronic density of states were calculated, revealingthattheir chemical bonding is a mixture of strong covalence and weak metallic.Data from this study is promisingfor understanding vacancy ordered structures, mechanical properties and applications of Hf-Ta-C system.
- Добавил в систему: Тихонов Евгений Васильевич