2016/07/21 by M. A. Hadi, M. T. Nasir, M. Roknuzzaman +3 · 81 citations
Materials Science · Physics and Astronomy · #Anisotropy #Boron and Carbon Nanomaterials Research #Bulk modulus #Debye model #Density functional theory #Lattice constant #MXene and MAX Phase Materials #Shear modulus #Superconductivity in MgB2 and Alloys #Ternary operation #Tetragonal crystal system #Vickers hardness test #cond-mat.mtrl-sci #cond-mat.supr-con
paper · pdf · doi:10.1002/pssb.201600209
published in physica status solidi (b) 253(10), 2020-2026 (Wiley) · To appear in Physica Status Solidi B (2016)
arxiv created 2016/07/21 · openalex publication_date 2016/08/03 · openalex created_date 2016/08/23 · arxiv updated 2016/11/03 · openalex updated_date 2026/08/05
In the present paper, density functional theory (DFT) based first‐principles methods are applied to investigate the mechanical and bonding properties of the newly synthesized T 2 phase superconductor Ta 5 GeB 2 for the first time. The calculated lattice constants are in reasonable agreement with the experiment. The elastic constants ( C ij ), bulk modulus ( B ), shear modulus ( G ), Young's modulus ( Y ), Poisson's ratio ( v ), Pugh ratio ( G / B ), and elastic anisotropy factor A of Ta 5 GeB 2 are calculated and used to explore the mechanical behavior of the compound. To give an explanation of the bonding nature of this new ternary tetragonal system, the band structure, density of states, and Mulliken atomic population are investigated. The estimated Debye temperature and Vickers hardness are also used to justify both the mechanical and bonding properties of Ta 5 GeB 2 .