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Author Jain, Ekta ♦ Pagare, Gitanjali ♦ Sanyal, S. P.
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS ♦ ALUMINIUM ♦ APPROXIMATIONS ♦ CESIUM CHLORIDES ♦ CORRELATIONS ♦ CUBIC LATTICES ♦ DEBYE TEMPERATURE ♦ DENSITY OF STATES ♦ GROUND STATES ♦ HOOKE LAW ♦ INTERMETALLIC COMPOUNDS ♦ IRON ♦ LATTICE PARAMETERS ♦ SHEAR PROPERTIES ♦ SOUND WAVES ♦ THERMODYNAMIC PROPERTIES ♦ VELOCITY ♦ YOUNG MODULUS
Abstract The structural, electronic, elastic, mechanical and thermal properties of AlFe intermetallic compound in B{sub 2}-type (CsCl) structure have been investigated using first-principles calculations. The exchange-correlation term was treated within generalized gradient approximation. Ground state properties i.e. lattice constants (a{sub 0}), bulk modulus (B) and first-order pressure derivative of bulk modulus (B’) are presented. The density of states are derived which show the metallic character of present compound. Our results for C{sub 11}, C{sub 12} and C{sub 44} agree well with previous theoretical data. Using Pugh’s criteria (B/G{sub H} < 1.75), brittle character of AlFe is satisfied. In addition shear modulus (G{sub H}), Young’s modulus (E), sound wave velocities and Debye temperature (θ{sub D}) have also been estimated.
ISSN 0094243X
Educational Use Research
Learning Resource Type Article
Publisher Date 2016-05-06
Publisher Place United States
Volume Number 1728
Issue Number 1


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