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

ABSTRACT: 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. T

SUBMITTER: Ali MA 

PROVIDER: S-EPMC9031168 | biostudies-literature | 2021 May

REPOSITORIES: biostudies-literature