[Kovove materialy - Metallic materials]
    Fri - October 18, 2019 - 02:13 No. of hits : 1051899 ISSN 1338-4252 (online) ISSN 0023-432X (printed)
© Institute of Materials and Machine Mechanics, Slovak Academy of Sciences, Bratislava, Slovak Republic

VOLUME 45 (2007), Issue 2

Atomic calculation of elastic constants for fcc metals: ab initio and semiempirical approach
KOCISKOVA, K., BALLO, P.
vol. 45 (2007), no. 2, pp. 81 - 84

Abstract
We demonstrate a quality of ab initio pseudopotential and semi empirical embedding atom method potential for three monoatomic fcc metals: copper, nickel and aluminium. The potentials are tested by computing basic equilibrium bulk properties as equilibrium lattice constant, bulk modulus and three second-order elastic constants. Two different approximations for ab initio calculation are used. The obtained results have proved that tests of potential ability to reproduce the bulk properties are necessary for further computer modelling of more complex phenomena in metals such as defects or alternative structure phases.

Key words
simulation, fcc metal, elastic constant, pseudopotential, semi-empirical potential

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Full title of this journal is bilingual: Kovové materiály - Metallic Materials.
The official abbreviation in accordance with JCR ISI is Kovove Mater.


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