Effects of transition metals on physical properties of M2BC (M = V, Nb, Mo and Ta): a DFT calculation

Abstract

The electronic band structures along with Fermi surface, anisotropy, Vickers hardness, analysis of Mulliken populations, optical and thermodynamic properties were studied for the first time. The optimized unit cell parameters are compared with available theoretical and experimental results and a reasonable agreement is recorded. The mechanical stability of these compounds is confirmed. All the compounds herein exhibit metallic conductivity where major contribution comes from d-orbital electrons. The hardness values of 10.71, 12.44, 8.52 and 16.80 GPa were recorded for M2BC (M = V, Nb, Mo and Ta) compounds, respectively. The value of bulk modulus, B is found to increase in the sequence B (V2BC) < B (Nb2BC) < B (Ta2BC) < B (Mo2BC), indicates Mo2BC is highly stiff among all compounds. The Mo2BC and Ta2BC compound might be considered as potential candidates for protection of cutting and forming tools due to the moderately ductile and highly stiff behavior compared to other benchmark hard coating materials such as TiN, TiAlN, Ti0.5Al0.5N and c-BN. Ta2BC compound could also be a promising thermal barrier coating (TBC) material due to the reasonable results of minimum thermal conductivity, Debye temperature and damage tolerance behavior. Various optical functions such as dielectric constants, refractive index, photo-conductivity, absorption, loss function and reflectivity) are calculated and discussed in details. The amount of reflectivity was always more than around 50% with no significant change in the near infrared, visible light and near ultraviolet region (up to ~6 eV), which results a promising coating material to diminish solar heating as well.

arXiv comment26 pages, 10 Figures

References in corpus (7)

• Necessary and Sufficient Elastic Stability Conditions in Various Crystal Systems
• Predicted MAX phase Sc2InC: Dynamical stability, vibrational and optical properties
• Newly synthesized Zr2(Al0.58Bi0.42)C, Zr2(Al0.2Sn0.8)C, and Zr2(Al0.3Sb0.7)C MAX phases: A first-principles study
• First-principles study of superconducting ScRhP and ScIrP pnictides
• Phase stability, elastic, electronic, thermal and optical properties of Ti3Al1-xSixC2 (0 LE x LE 1): First-principles study
• Superconductivity in the Hexagonal Ternary Phosphide ScIrP
• Synthesis and Superconducting Properties of a Hexagonal Phosphide ScRhP

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