Physical properties of new MAX phase borides M2SB (M = Zr, Hf and Nb) in comparison with conventional MAX phase carbides M2SC (M = Zr, Hf and Nb): Comprehensive insights

2020/09/09 by M. A. Ali, M. M. Hossain, Ali, M. A. +11 · 9 citations
Chemistry · Materials Science · Physics and Astronomy · #Advanced ceramic materials synthesis #Boron and Carbon Nanomaterials Research #Bulk modulus #Carbide #Chemistry #Composite material #Computational chemistry #Debye model #Density functional theory #Elastic modulus #FOS: Physical sciences #MAX phases #MXene and MAX Phase Materials #Materials Science (cond-mat.mtrl-sci) #Materials science #Microstructure #Mulliken population analysis #Phase (matter) #Population #Shear modulus #Ternary operation #Thermodynamics #Vickers hardness test #cond-mat.mtrl-sci

paper · pdf · doi:10.48550/arxiv.2009.04236

published in arXiv (Cornell University) (Cornell University) · 33 pages, 10 figues, 7 tables

arxiv created 2020/09/09 · openalex publication_date 2020/09/09 · arxiv updated 2020/09/10 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05

Abstract

In this article, a detailed study of the recently synthesized MAX phase borides M2SB (M = Zr, Hf and Nb) has been performed via first principles technique. Investigation of mechanical hardness, elastic anisotropy, optical properties, dynamical stability and thermal properties are considered for the first time. The estimated values of stiffness constants and elastic moduli are found in good agreement with available results. The micro and macro hardness (Hmicro and Hmacro) parameters are calculated. The Vickers hardness is also calculated using Mulliken population analysis. The electronic density of states and charge density mapping are used to explain the variation of stiffness constants, elastic moduli and hardness parameters among the studied ternary borides. The Nb2SB compound is found to show best combination of mechanical properties. Mixture of covalent and ionic bonding within these borides is explained using Mulliken population analysis. The direction dependent values of Youngs modulus, compressibility, shear modulus and Poissons ratio are visualized by 2D and 3D representations and different anisotropic factors are calculated. The important optical constants are calculated and analyzed. The metallic nature of the studied borides is confirmed from the DOS and optical properties. The reflectivity spectra reveal the potential use of Zr2SB as coating materials to diminish solar heating. The studied borides are dynamically stable as confirmed from the phonon dispersion curves. The characteristic thermodynamic properties have also been calculated and analyzed. The physical properties of corresponding 211 MAX phase carbides are also calculated for comparison with those of the titled ternary borides.

Cited by

• DFT prediction of new o-MAX phases: Mo2A2AlC3 (A = Zr, Nb, Ta) for next-generation thermal barrier coatings

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