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- W4324142404 abstract "Herein, the vacancy‐ordered structures in the ternary Hf–Ta–C system are investigated by the first‐principles method and evolutionary algorithms. In addition to the rocket‐salt structure, two Ta 2 C‐type structures, HfTa 2 C 2 and Hf 2 Ta 2 C 3 , are predicted, and their space groups are determined to be R‐3m . In these two structures, the vacancy layers are formed perpendicular to the c ‐axis, and the vacancies occupy the [Ta 6 ] octahedral interstices. Furthermore, the electronic properties of HfTa 2 C 2 and Hf 2 Ta 2 C 3 , such as the electron‐localization function, density of state, band structure, partial charge density, and charge–density distribution, are calculated and analyzed. It is shown in the results that the localized electrons locate in the layered vacancies originating from the Ta atoms and that they form localized metallic bonds. Therefore, HfTa 2 C 2 and Hf 2 Ta 2 C 3 exhibit higher elastic modulus and Vickers hardness than the rock‐salt structure." @default.
- W4324142404 created "2023-03-15" @default.
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- W4324142404 date "2023-03-22" @default.
- W4324142404 modified "2023-10-12" @default.
- W4324142404 title "Prediction of Ta<sub>2</sub>C‐Type Vacancy‐Layered Structures in the Ternary Hf–Ta–C System" @default.
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- W4324142404 doi "https://doi.org/10.1002/pssb.202300002" @default.
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