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Title: Ab-initio study of B{sub 2}-type technetium AB (A=Tc, B=Nb and Ta) intermetallic compounds

Abstract

The structural, electronic and elastic properties of AB type (A = Tc, B = Nb and Ta) technetium intermetallic compounds are studied using full potential linearized plane wave (FP-LAPW) method within generalized gradient approximation (GGA). The calculated lattice parameters agree well with the experimental results. The elastic constants obey the stability criteria for cubic system. Ductility for these compounds has been analyzed using the Pugh’s rule and Cauchy’s pressure and found that all the compounds are ductile in nature. Bonding nature is discussed in terms of Fermi surface and band structures.

Authors:
; ;  [1]
  1. Department of Physics, Barkatullah University, Bhopal, 462026 (India)
Publication Date:
OSTI Identifier:
22591218
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1728; Journal Issue: 1; Conference: ICC 2015: International conference on condensed matter and applied physics, Bikaner (India), 30-31 Oct 2015; Other Information: (c) 2016 Author(s); Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; APPROXIMATIONS; CUBIC LATTICES; DUCTILITY; ELASTICITY; ELECTRONIC STRUCTURE; FERMI LEVEL; INTERMETALLIC COMPOUNDS; LATTICE PARAMETERS; NIOBIUM; PHASE STABILITY; POTENTIALS; TANTALUM; TECHNETIUM; WAVE PROPAGATION

Citation Formats

Acharya, Nikita, E-mail: acharyaniks30@gmail.com, Fatima, Bushra, and Sanyal, Sankar P.. Ab-initio study of B{sub 2}-type technetium AB (A=Tc, B=Nb and Ta) intermetallic compounds. United States: N. p., 2016. Web. doi:10.1063/1.4946058.
Acharya, Nikita, E-mail: acharyaniks30@gmail.com, Fatima, Bushra, & Sanyal, Sankar P.. Ab-initio study of B{sub 2}-type technetium AB (A=Tc, B=Nb and Ta) intermetallic compounds. United States. doi:10.1063/1.4946058.
Acharya, Nikita, E-mail: acharyaniks30@gmail.com, Fatima, Bushra, and Sanyal, Sankar P.. Fri . "Ab-initio study of B{sub 2}-type technetium AB (A=Tc, B=Nb and Ta) intermetallic compounds". United States. doi:10.1063/1.4946058.
@article{osti_22591218,
title = {Ab-initio study of B{sub 2}-type technetium AB (A=Tc, B=Nb and Ta) intermetallic compounds},
author = {Acharya, Nikita, E-mail: acharyaniks30@gmail.com and Fatima, Bushra and Sanyal, Sankar P.},
abstractNote = {The structural, electronic and elastic properties of AB type (A = Tc, B = Nb and Ta) technetium intermetallic compounds are studied using full potential linearized plane wave (FP-LAPW) method within generalized gradient approximation (GGA). The calculated lattice parameters agree well with the experimental results. The elastic constants obey the stability criteria for cubic system. Ductility for these compounds has been analyzed using the Pugh’s rule and Cauchy’s pressure and found that all the compounds are ductile in nature. Bonding nature is discussed in terms of Fermi surface and band structures.},
doi = {10.1063/1.4946058},
journal = {AIP Conference Proceedings},
number = 1,
volume = 1728,
place = {United States},
year = {Fri May 06 00:00:00 EDT 2016},
month = {Fri May 06 00:00:00 EDT 2016}
}