DFT insights into the electronic structure, mechanical behaviour, lattice dynamics and defect processes in the first Sc-based MAX phase Sc2SnC

Mohammad A. Hadi; Stavros Christopoulos; Alexander Chroneos; S. H. Naqib; A. K. M. A. Islam

doi:10.1038/s41598-022-18336-z

DFT insights into the electronic structure, mechanical behaviour, lattice dynamics and defect processes in the first Sc-based MAX phase Sc2SnC

Mohammad A. Hadi, Stavros Christopoulos, Alexander Chroneos, S. H. Naqib, A. K. M. A. Islam

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Abstract

Here we employed the density functional theory calculations to investigate some physical properties of first Sc-based MAX phase Sc2SnC including defect processes to compare with those of existing M2SnC phases. The calculated structural properties are in good agreement with the experimental values. The new phase Sc2SnC is structurally, mechanically and dynamically stable. Sc2SnC is metallic with a mixture of covalent and ionic character. The covalency of Sc2SnC including M2SnC is mostly controlled by the effective valence. Sc2SnC in M2SnC family ranks second in the scale of deformability and softness. The elastic anisotropy level in Sc2SnC is moderate compared to the other M2SnC phases. The hardness and melting point of Sc2SnC, including M2SnC, follows the trend of bulk modulus. Like other members of the M2SnC family, Sc2SnC has the potential to be etched into 2D MXenes and has the potential to be a thermal barrier coating material.

Original language	English
Article number	14037
Number of pages	16
Journal	Scientific Reports
Volume	12
Early online date	18 Aug 2022
DOIs	https://doi.org/10.1038/s41598-022-18336-z
Publication status	E-pub ahead of print - 18 Aug 2022

Bibliographical note

This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder.

Keywords

Materials science
Physics

ASJC Scopus subject areas

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abstract = "Here we employed the density functional theory calculations to investigate some physical properties of first Sc-based MAX phase Sc2SnC including defect processes to compare with those of existing M2SnC phases. The calculated structural properties are in good agreement with the experimental values. The new phase Sc2SnC is structurally, mechanically and dynamically stable. Sc2SnC is metallic with a mixture of covalent and ionic character. The covalency of Sc2SnC including M2SnC is mostly controlled by the effective valence. Sc2SnC in M2SnC family ranks second in the scale of deformability and softness. The elastic anisotropy level in Sc2SnC is moderate compared to the other M2SnC phases. The hardness and melting point of Sc2SnC, including M2SnC, follows the trend of bulk modulus. Like other members of the M2SnC family, Sc2SnC has the potential to be etched into 2D MXenes and has the potential to be a thermal barrier coating material.",

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N2 - Here we employed the density functional theory calculations to investigate some physical properties of first Sc-based MAX phase Sc2SnC including defect processes to compare with those of existing M2SnC phases. The calculated structural properties are in good agreement with the experimental values. The new phase Sc2SnC is structurally, mechanically and dynamically stable. Sc2SnC is metallic with a mixture of covalent and ionic character. The covalency of Sc2SnC including M2SnC is mostly controlled by the effective valence. Sc2SnC in M2SnC family ranks second in the scale of deformability and softness. The elastic anisotropy level in Sc2SnC is moderate compared to the other M2SnC phases. The hardness and melting point of Sc2SnC, including M2SnC, follows the trend of bulk modulus. Like other members of the M2SnC family, Sc2SnC has the potential to be etched into 2D MXenes and has the potential to be a thermal barrier coating material.

AB - Here we employed the density functional theory calculations to investigate some physical properties of first Sc-based MAX phase Sc2SnC including defect processes to compare with those of existing M2SnC phases. The calculated structural properties are in good agreement with the experimental values. The new phase Sc2SnC is structurally, mechanically and dynamically stable. Sc2SnC is metallic with a mixture of covalent and ionic character. The covalency of Sc2SnC including M2SnC is mostly controlled by the effective valence. Sc2SnC in M2SnC family ranks second in the scale of deformability and softness. The elastic anisotropy level in Sc2SnC is moderate compared to the other M2SnC phases. The hardness and melting point of Sc2SnC, including M2SnC, follows the trend of bulk modulus. Like other members of the M2SnC family, Sc2SnC has the potential to be etched into 2D MXenes and has the potential to be a thermal barrier coating material.

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DFT insights into the electronic structure, mechanical behaviour, lattice dynamics and defect processes in the first Sc-based MAX phase Sc2SnC

Abstract

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