Zahid Hasan, Toukir Ahmmed, Mithun Khan, Md. Nadim Mahamud Nobin, Mst. Shorifa Akter, Md. Lokman Ali
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引用次数: 0
Abstract
The structural, elastic, mechanical, optoelectronic, and Debye temperatures of \({\text{MAs}}_{2}\) (M = W, Cr, Mo) were explored at ambient pressure using first-principles calculations. Lattice constants and cell volume are calculated to be in good consistent with other findings. We investigated the mechanical properties of \({\text{MAs}}_{2}\) materials using elastic moduli, the machinability index, and Vickers hardness. Poisson’s and Pugh’s ratios indicate that \({\text{WAs}}_{2}\) material is ductile, whereas \({\text{CrAs}}_{2}\) and \({\text{MoAs}}_{2}\) are brittle at ambient pressure. Analyzing electronic properties offers crucial support for assessing optical performance. In the higher energy range, the refractive index value falls and flattens. Due to their high reflectivity, these phases are excellent candidates for solar heating reduction in the infrared and ultraviolet wavelength regions. The minimum thermal conductivity values for \({WAs}_{2}\), \({CrAs}_{2}\), and \(Mo{As}_{2}\) are 0.571, 0.732, and 0.666, respectively, making them attractive thermal insulators above their Debye temperatures (\({\theta }_{D}\)). Melting temperatures show that \(Cr{As}_{2}\) melts at 1389.12 °C, \({MoAs}_{2}\) at 1587.60 °C, and \({WAs}_{2}\) at 1648.86 °C. It indicates that \({WAs}_{2}\) is the most thermally stable of the three compounds, whereas \(Cr{As}_{2}\) is the least. Lastly, we anticipate that the present findings will have profound implications for future studies of various aspects of related materials.
期刊介绍:
Indian Journal of Physics is a monthly research journal in English published by the Indian Association for the Cultivation of Sciences in collaboration with the Indian Physical Society. The journal publishes refereed papers covering current research in Physics in the following category: Astrophysics, Atmospheric and Space physics; Atomic & Molecular Physics; Biophysics; Condensed Matter & Materials Physics; General & Interdisciplinary Physics; Nonlinear dynamics & Complex Systems; Nuclear Physics; Optics and Spectroscopy; Particle Physics; Plasma Physics; Relativity & Cosmology; Statistical Physics.