Ab initio predictions of structure and physical properties of the Zr2GaC and Hf2GaC MAX phases under pressure

Ab initio predictions of structure and physical properties of the Zr2GaC and Hf2GaC MAX phases under pressure

Abstract The electronic structure, structural stability, mechanical, phonon, and optical properties of Zr2GaC and Hf2GaC MAX phases have been investigated under high pressure using first-principles calculations. Formation enthalpy of competing phases, elastic constants, and phonon calculations revea...

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Autores principales: Muhammad Waqas Qureshi, Xinxin Ma, Guangze Tang, Ramesh Paudel
Formato: article
Lenguaje:EN
Publicado: Nature Portfolio 2021
Materias:
Medicine
R
Science
Q
Acceso en línea:https://doaj.org/article/48d4426d24ed4179a9d53d04eb6774f8
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