Ab initio calculations of theoretical strength and phase stability in copper

0177606 - UFM-A 20013250 RIV CZ eng K - Conference Paper (Czech conference)
Černý, M. - Šob, Mojmír - Šandera, P.
Ab initio calculations of theoretical strength and phase stability in copper.
Proceedings of the International Conference Juniormat'01. Brno: Institute of Materials Engineering, Brno University of Technology, 2001, s. 150-151. ISBN 80-214-1885-0.
[Juniormat'01. Brno (CZ), 19.09.2001-20.09.2001]
Institutional research plan: CEZ:AV0Z2041904
Keywords : theoretical tensile strength * ab initio * stability
Subject RIV: BM - Solid Matter Physics ; Magnetism

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.
Permanent Link: http://hdl.handle.net/11104/0074525