Ab initio study of the structure, elastic, and electronic properties of Ti3(Al1−nSin)C2 layered ternary compounds

Abstract The MAX phase materials such as layered ternary carbides that simultaneously exhibit characteristics of metallic and ceramic materials have received substantial interest in recent years. Here, we present a systematic investigation of the electronic, structural stabilities, and elastic prope...

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Autores principales:	S. T. Ahams, A. Shaari, R. Ahmed, N. F. Abdul Pattah, M. C. Idris, B. U. Haq
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/c848eb741707431b9c176d206e3a18eb
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spelling	oai:doaj.org-article:c848eb741707431b9c176d206e3a18eb2021-12-02T13:20:22ZAb initio study of the structure, elastic, and electronic properties of Ti3(Al1−nSin)C2 layered ternary compounds10.1038/s41598-021-84466-52045-2322https://doaj.org/article/c848eb741707431b9c176d206e3a18eb2021-03-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-84466-5https://doaj.org/toc/2045-2322Abstract The MAX phase materials such as layered ternary carbides that simultaneously exhibit characteristics of metallic and ceramic materials have received substantial interest in recent years. Here, we present a systematic investigation of the electronic, structural stabilities, and elastic properties of Ti3(Al1−nSin)C2 (n = 0,1) MAX phase materials using the ab initio method via a plane-wave pseudopotential approach within generalized-gradient-approximations. The computed electronic band structures and projected density of states show that both Ti3SiC2 and Ti3AlC2 are metallic materials with a high density of states at the Fermi level emanating mainly from Ti-3d. Using the calculated elastic constants, the mechanical stability of the compounds was confirmed following the Born stability criteria for hexagonal structures. The Cauchy pressure and the Pugh’s ratio values establish the brittle nature of the Ti3SiC2 and Ti3AlC2 MAX phase materials. Due to their intriguing physical properties, these materials are expected to be suitable for applications such as thermal shock refractories and electrical contact coatings.S. T. AhamsA. ShaariR. AhmedN. F. Abdul PattahM. C. IdrisB. U. HaqNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-8 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q S. T. Ahams A. Shaari R. Ahmed N. F. Abdul Pattah M. C. Idris B. U. Haq Ab initio study of the structure, elastic, and electronic properties of Ti3(Al1−nSin)C2 layered ternary compounds
description	Abstract The MAX phase materials such as layered ternary carbides that simultaneously exhibit characteristics of metallic and ceramic materials have received substantial interest in recent years. Here, we present a systematic investigation of the electronic, structural stabilities, and elastic properties of Ti3(Al1−nSin)C2 (n = 0,1) MAX phase materials using the ab initio method via a plane-wave pseudopotential approach within generalized-gradient-approximations. The computed electronic band structures and projected density of states show that both Ti3SiC2 and Ti3AlC2 are metallic materials with a high density of states at the Fermi level emanating mainly from Ti-3d. Using the calculated elastic constants, the mechanical stability of the compounds was confirmed following the Born stability criteria for hexagonal structures. The Cauchy pressure and the Pugh’s ratio values establish the brittle nature of the Ti3SiC2 and Ti3AlC2 MAX phase materials. Due to their intriguing physical properties, these materials are expected to be suitable for applications such as thermal shock refractories and electrical contact coatings.
format	article
author	S. T. Ahams A. Shaari R. Ahmed N. F. Abdul Pattah M. C. Idris B. U. Haq
author_facet	S. T. Ahams A. Shaari R. Ahmed N. F. Abdul Pattah M. C. Idris B. U. Haq
author_sort	S. T. Ahams
title	Ab initio study of the structure, elastic, and electronic properties of Ti3(Al1−nSin)C2 layered ternary compounds
title_short	Ab initio study of the structure, elastic, and electronic properties of Ti3(Al1−nSin)C2 layered ternary compounds
title_full	Ab initio study of the structure, elastic, and electronic properties of Ti3(Al1−nSin)C2 layered ternary compounds
title_fullStr	Ab initio study of the structure, elastic, and electronic properties of Ti3(Al1−nSin)C2 layered ternary compounds
title_full_unstemmed	Ab initio study of the structure, elastic, and electronic properties of Ti3(Al1−nSin)C2 layered ternary compounds
title_sort	ab initio study of the structure, elastic, and electronic properties of ti3(al1−nsin)c2 layered ternary compounds
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/c848eb741707431b9c176d206e3a18eb
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Ab initio study of the structure, elastic, and electronic properties of Ti3(Al1−nSin)C2 layered ternary compounds

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