Original title: Ab initio calculations of theoretical strength and phase stability in copper
Authors: Černý, M. ; Šob, Mojmír ; Šandera, P.
Document type: Papers
Conference/Event: Juniormat'01, Brno (CZ), 2001-09-19 / 2001-09-20
Year: 2001
Language: eng
Abstract: Simulation of tensile test of copper cryslat along <001> is performed using ab initio full-potential linear augmented plane waves (FLAPW) method. Both the local density approximation (LDA) and generalized gradient approximation (GGA) are used to evaluate exchange-correlation contribution to the total energy. Equilibrium lattice parameter and Young modulus are computed ro assess reliability of our results by comparing them with experiment. Stability conditions for uniaxially loaded system are presented and analyzed. Finally, the ideal strength (IS) is calculated.
Keywords: ab initio; stability; theoretical tensile strength
Project no.: CEZ:AV0Z2041904 (CEP)
Host item entry: Proceedings of the International Conference Juniormat'01, ISBN 80-214-1885-0

Institution: Institute of Physics of Materials AS ČR (web)
Document availability information: Fulltext is available at the institute of the Academy of Sciences.
Original record: http://hdl.handle.net/11104/0074525

Permalink: http://www.nusl.cz/ntk/nusl-26447


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Research > Institutes ASCR > Institute of Physics of Materials
Conference materials > Papers