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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: 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.

SUBMITTER: Hadi MA

PROVIDER: S-EPMC9388654 | biostudies-literature | 2022 Aug

REPOSITORIES: biostudies-literature

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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.

Hadi M A MA Christopoulos S-R G SG Chroneos A A Naqib S H SH Islam A K M A AKMA

Scientific reports 20220818 1

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 o ...[more]

PMID: 35982080

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Project description:A DFT study of the synthesized MAX phase Zr2SeC has been carried out for the first time to explore its physical properties for possible applications in many sectors. The studied properties are compared with prior known MAX phase Zr2SC. The structural parameters (lattice constants, volume, and atomic positions) are observed to be consistent with earlier results. The band structure and density of states (DOS) are used to explore the metallic conductivity, anisotropic electrical conductivity, and the dominant role of Zr-d states to the electrical conductivity at the Fermi level. Analysis of the peaks in the DOS and charge density mapping (CDM) of Zr2SeC and Zr2SC revealed the possible variation of the mechanical properties and hardness among them. The mechanical stability has been checked using elastic constants. The values of the elastic constants, elastic moduli and hardness parameters of Zr2SeC are found to be lowered than those of Zr2SC. The anisotropic behavior of the mechanical properties has been studied and analyzed. Technologically important thermodynamic properties such as the thermal expansion coefficient (TEC), Debye temperature (Θ D), entropy (S), heat capacity at constant volume (C v), Grüneisen parameter (γ) along with volume (V) and Gibbs free energy (G) are investigated as a function of both temperature (from 0 to 1600 K) and pressure (from 0 to 50 GPa). Besides, the Θ D, minimum thermal conductivity (K min), melting point (T m), and γ have also been calculated at room temperature and found to be lowered for Zr2SeC compared to Zr2SC owing to their close relationship with the mechanical parameters. The value of the Θ D, K min, T m, and TEC suggest Zr2SeC as a thermal barrier coating material. The optical properties such as dielectric constant (real and imaginary part), refractive index, extinction coefficient, absorption coefficient, photoconductivity, reflectivity, and loss function of Zr2SeC are computed and analyzed to reveal its possible applications.

Dataset Information

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

Publications

DFT insights into the electronic structure, mechanical behaviour, lattice dynamics and defect processes in the first Sc-based MAX phase Sc<sub>2</sub>SnC.

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