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Jia Guozhu; Yang Lijun, E-mail: jia1689500@126.com2010
AbstractAbstract
[en] The electronic structure, dielectric function, Debye temperature and elastic properties of Ti2AlN and Cr2AlC were studied by means of pseudo-potential plane-waves method using the density function theory. The exchange-correlation approximation energy was determined by generalized gradient approximation method. The experimental lattice constants and the internal parameters were used in the calculation. The dielectric function was calculated by energy band theory, and the elastic constants were obtained using the static finite strain technique. The bulk and shear module, Young's module and Poisson's ratio for ideal polycrystalline Ti2AlN and Cr2AlC aggregates were derived in this paper. The Debye temperature of Ti2AlN and Cr2AlC from the average sound velocity was also estimated. The obtained results are in agreement with the available theoretical data.
Source
S0921-4526(10)00808-2; Available from http://dx.doi.org/10.1016/j.physb.2010.08.038; Copyright (c) 2010 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA)
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Journal Article
Journal
Country of publication
ALUMINIUM COMPOUNDS, BAND THEORY, CARBON COMPOUNDS, CHROMIUM COMPOUNDS, COMPUTERIZED SIMULATION, CORRELATIONS, DEBYE TEMPERATURE, DENSITY FUNCTIONAL METHOD, DIELECTRIC MATERIALS, ELASTICITY, ELECTRONIC STRUCTURE, LATTICE PARAMETERS, NITROGEN COMPOUNDS, POLYCRYSTALS, SOUND WAVES, TERNARY ALLOY SYSTEMS, TITANIUM COMPOUNDS, VELOCITY, WAVE PROPAGATION
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