NDLI: Structural, electronic, mechanical, thermal and optical properties of B(P,As)$_{1−x}$N$_{x}$; (x = 0, 0.25, 0.5, 0.75, 1) alloys and hardness of B(P,As) under compression using DFT calculations

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Structural, electronic, mechanical, thermal and optical properties of B(P,As)$_{1−x}$N$_{x}$; (x = 0, 0.25, 0.5, 0.75, 1) alloys and hardness of B(P,As) under compression using DFT calculations

Content Provider	SpringerLink
Author	Viswanathan, E. Sundareswari, M. Jayalakshmi, D. S. Manjula, M. Krishnaveni, S.
Copyright Year	2017
Abstract	First principles calculations are carried out in order to analyze the structural, electronic, mechanical, thermal and optical properties of BP and BAs compounds by ternary alloying with nitrogen namely B(P,As)$_{1−x}$N$_{x}$ (x = 0.25, 0.5, 0.75) alloys at ambient condition. Thereby we report the mechanical and thermal properties of B(P,As)$_{1−x}$N$_{x}$ (x = 0.25, 0.5, 0.75) alloys namely bulk modulus, shear modulus, Young’s modulus, hardness, ductile–brittle nature, elastic wave velocity, Debye temperature, melting point, etc.; optical properties of B(P)$_{1−x}$N$_{x}$ (x = 0.25, 0.5, 0.75) and B(As)$_{1−x}$N$_{x}$ (x = 0.25, 0.75) alloys namely the dielectric function of real and imaginary part, refractive index, extinction coefficient and reflectivity and the hardness profile of the parent compounds BP and BAs under compression. The charge density plot, density of states histograms and band structures are plotted and discussed for all the ternary alloys of the present study. The calculated results agree very well with the available literature. Analysis of the present study reveals that the ternary alloy combinations namely BP$_{.25}$N$_{.75}$ and BAs$_{.25}$N$_{.75}$ could be superhard materials; hardness of BP and BAs increases with compression.
Starting Page	999
Ending Page	1011
Page Count	13
File Format	PDF
ISSN	09731458
Journal	Indian Journal of Physics
Volume Number	91
Issue Number	9
e-ISSN	09749845
Language	English
Publisher	Springer India
Publisher Date	2017-04-05
Publisher Place	New Delhi
Access Restriction	Subscribed
Subject Keyword	Covalent bonding Superhard material Semiconductor Band gap Optical properties and brittleness Physics Astrophysics and Astroparticles
Content Type	Text
Resource Type	Article
Subject	Physics and Astronomy

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