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A DFT study of the synthesized MAX phase Zr2SeC has been carried out for thefirst time to explore its physical properties for possible applications in manysectors. The studied properties are compared with prior known MAX phase Zr2SC.The structural parameters (lattice constants, volume, and atomic positions) areobserved to be consistent with earlier results. The band structure and densityof states (DOS) are used to explore the metallic conductivity, anisotropicelectrical conductivity, and the dominant role of Zr-d states to the electricalconductivity. Analysis of the peaks in the DOS and charge density mapping (CDM)of Zr2SeC and Zr2SC revealed the possible variation of the mechanicalproperties and hardness among them. The mechanical stability has been checkedusing elastic constants. The values of the elastic constants, elastic moduliand hardness parameters of Zr2SeC are found to be lowered than those of Zr2SC.The anisotropic behavior of the mechanical properties has been studied andanalyzed. Technologically important thermodynamic properties such as thethermal expansion coefficient, Debye temperature, entropy, heat capacity atconstant volume, Gruneisen parameter along with volume and Gibbs free energyare investigated as a function of both temperature (0 to 1600 K) and pressure(0 to 50 GPa). Besides, the {\Theta}D, minimum thermal conductivity (Kmin),melting point (Tm), and {\gamma} have also been calculated at room temperatureand found to be lowered for Zr2SeC compared to Zr2SC owing to their closerelationship with the mechanical parameters. The value of the {\Theta}D, Kmin,Tm, and TEC suggest Zr2SeC as a thermal barrier coating material. Thedielectric constant (real and imaginary part), refractive index, extinctioncoefficient, absorption coefficient, photoconductivity, reflectivity, and lossfunction of Zr2SeC are computed and analyzed.

Newly synthesized MAX phase Zr2SeC: DFT insights into physical properties towards possible applications