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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spelling	oai:doaj.org-article:48d4426d24ed4179a9d53d04eb6774f82021-12-02T14:06:12ZAb initio predictions of structure and physical properties of the Zr2GaC and Hf2GaC MAX phases under pressure10.1038/s41598-021-82402-12045-2322https://doaj.org/article/48d4426d24ed4179a9d53d04eb6774f82021-02-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-82402-1https://doaj.org/toc/2045-2322Abstract 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 revealed that both compounds are thermodynamically, mechanically, and dynamically stable under pressure. The compressibility of Zr2GaC is higher than that of Hf2GaC along the c-axis, and pressure enhanced the resistance to deformation. The electronic structure calculations reveal that M2GaC is metallic in nature, and the metallicity of Zr2GaC increased more than that of Hf2GaC at higher pressure. The mechanical properties, including elastic constants, elastic moduli, Vickers hardness, Poisson’s ratio anisotropy index, and Debye temperature, are reported with fundamental insights. The elastic constants C11 and C33 increase rapidly compared with other elastic constants with an increase in pressure, and the elastic anisotropy of Hf2GaC is higher than that of the Zr2GaC. The optical properties revealed that Zr2GaC and Hf2GaC MAX phases are suitable for optoelectronic devices in the visible and UV regions and can also be used as a coating material for reducing solar heating at higher pressure up to 50 GPa.Muhammad Waqas QureshiXinxin MaGuangze TangRamesh PaudelNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-23 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Muhammad Waqas Qureshi Xinxin Ma Guangze Tang Ramesh Paudel Ab initio predictions of structure and physical properties of the Zr2GaC and Hf2GaC MAX phases under pressure
description	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 revealed that both compounds are thermodynamically, mechanically, and dynamically stable under pressure. The compressibility of Zr2GaC is higher than that of Hf2GaC along the c-axis, and pressure enhanced the resistance to deformation. The electronic structure calculations reveal that M2GaC is metallic in nature, and the metallicity of Zr2GaC increased more than that of Hf2GaC at higher pressure. The mechanical properties, including elastic constants, elastic moduli, Vickers hardness, Poisson’s ratio anisotropy index, and Debye temperature, are reported with fundamental insights. The elastic constants C11 and C33 increase rapidly compared with other elastic constants with an increase in pressure, and the elastic anisotropy of Hf2GaC is higher than that of the Zr2GaC. The optical properties revealed that Zr2GaC and Hf2GaC MAX phases are suitable for optoelectronic devices in the visible and UV regions and can also be used as a coating material for reducing solar heating at higher pressure up to 50 GPa.
format	article
author	Muhammad Waqas Qureshi Xinxin Ma Guangze Tang Ramesh Paudel
author_facet	Muhammad Waqas Qureshi Xinxin Ma Guangze Tang Ramesh Paudel
author_sort	Muhammad Waqas Qureshi
title	Ab initio predictions of structure and physical properties of the Zr2GaC and Hf2GaC MAX phases under pressure
title_short	Ab initio predictions of structure and physical properties of the Zr2GaC and Hf2GaC MAX phases under pressure
title_full	Ab initio predictions of structure and physical properties of the Zr2GaC and Hf2GaC MAX phases under pressure
title_fullStr	Ab initio predictions of structure and physical properties of the Zr2GaC and Hf2GaC MAX phases under pressure
title_full_unstemmed	Ab initio predictions of structure and physical properties of the Zr2GaC and Hf2GaC MAX phases under pressure
title_sort	ab initio predictions of structure and physical properties of the zr2gac and hf2gac max phases under pressure
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/48d4426d24ed4179a9d53d04eb6774f8
work_keys_str_mv	AT muhammadwaqasqureshi abinitiopredictionsofstructureandphysicalpropertiesofthezr2gacandhf2gacmaxphasesunderpressure AT xinxinma abinitiopredictionsofstructureandphysicalpropertiesofthezr2gacandhf2gacmaxphasesunderpressure AT guangzetang abinitiopredictionsofstructureandphysicalpropertiesofthezr2gacandhf2gacmaxphasesunderpressure AT rameshpaudel abinitiopredictionsofstructureandphysicalpropertiesofthezr2gacandhf2gacmaxphasesunderpressure
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Ab initio predictions of structure and physical properties of the Zr2GaC and Hf2GaC MAX phases under pressure

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