2022/01/30 by M. I. Naher, S. H. Naqib, Naher, M. I. +1
Chemistry · Engineering · Materials Science · Physics and Astronomy · #Ab initio #Advanced materials and composites #Band gap #Boron and Carbon Nanomaterials Research #CASTEP #Chemistry #Computational chemistry #Condensed matter physics #Crystal structure #Crystallography #Debye model #Density functional theory #Density of states #FOS: Physical sciences #Hexagonal phase #MXene and MAX Phase Materials #Materials Science (cond-mat.mtrl-sci) #Materials science #Optoelectronics #Orthorhombic crystal system #Phase (matter) #Phonon #cond-mat.mtrl-sci
paper · pdf · doi:10.48550/arxiv.2201.12706
published in arXiv (Cornell University) (Cornell University)
arxiv created 2022/01/30 · openalex publication_date 2022/01/30 · arxiv updated 2022/02/01 · openalex created_date 2022/07/24 · openalex updated_date 2026/08/05
Binary carbides demonstrate attractive set of physical properties that are suitable for numerous and diverse applications. In the present study, we have explored the structural properties, electronic structures, elastic constants, acoustic behaviors, phonon dispersions, optical properties, and various thermophysical properties of binary orthogonal and hexagonal Mo2C compounds in details via first-principles calculations using the density functional theory (DFT). The calculated ground state lattice parameters in both the symmetries are in excellent agreement with available experimental results. The calculated electronic band structure, density of states, and optical properties of Mo2C in both structures reveal metallic features. The orthorhombic crystal shows higher level mechanical and thermal anisotropy compared to that in the hexagonal phase. The elastic constants and phonon dispersion calculations show that, in both structures, Mo2C is mechanically and dynamically stable. A comprehensive mechanical and thermophysical study shows that both phases possess high structural stability, reasonably good machinability, ductile nature, high hardness, low compressibility, high Debye temperature and high melting temperature. Moreover, the electronic energy density of states, electron density distribution, elastic properties, and Mulliken bond population analyses indicate that the structures under consideration consist of mixed bonding characteristics with ionic and covalent contributions. High reflectivity over wide spectral range makes the compound suitable as reflecting coating. Both the structures are efficient absorber of ultraviolet radiation. The refractive indices are quite high in the infrared to visible range.