Publication detail
Ab initio Calculations of Theoretical Strength and Phase Stability in Copper
ČERNÝ, M. ŠOB, M. ŠANDERA, P.
Czech title
Ab initio výpočty teoretické pevnosti a fázové stability mědi
English title
Ab initio Calculations of Theoretical Strength and Phase Stability in Copper
Type
conference paper
Language
en
Original abstract
Simulation of tensile test of copper crystal along (001) is performed using ab initio full-potential linear augmented plane waves (FLAPW) method. Both the local density approximation (LDA) and the generalized gradient approximation (GGA) are used to evaluate exchange-correlation contribution to the total energy. The equilibrium lattice parameter as well as the Young modulus are computed to assess the reliability of our results by comparing them with the experiment. Stability conditions for uniaxially loaded system are presented and analyzed. Finally, the ideal strength of copper for (001) uniaxial loading is calculated.
Czech abstract
Simulace tahové zkoušky měděného krystalu podél (001) směru je proveden pomocí ab initio full-potential linear augmented plane waves (FLAPW) metody. Jak local density approximation (LDA), tak generalized gradient approximation (GGA) jsou použity k určení výměnně-korelačního příspěvku k celkové energii. Rovnovážný mřížkový parametr stejně jako Youngův modul pružnosti jsou počítány pro ověření spolehlivosti našich výsledků srovnáním s experimentem. Podmínky stability pro jednoose zatížený systém jsou zde prezentovány a analyzovány. Nakonec je na jejich základě vyhodnocena teoretická pevnost v tahu ve směru (001).
English abstract
Simulation of tensile test of copper crystal along (001) is performed using ab initio full-potential linear augmented plane waves (FLAPW) method. Both the local density approximation (LDA) and the generalized gradient approximation (GGA) are used to evaluate exchange-correlation contribution to the total energy. The equilibrium lattice parameter as well as the Young modulus are computed to assess the reliability of our results by comparing them with the experiment. Stability conditions for uniaxially loaded system are presented and analyzed. Finally, the ideal strength of copper for (001) uniaxial loading is calculated.
Keywords in English
ideal strength
RIV year
2001
Released
01.01.2001
Publisher
ÚMI FSI VUT
Location
Brno
ISBN
80-214-1885-0
Book
Juniormat 01
Journal
Nezařazené články
Pages count
2
BIBTEX
@inproceedings{BUT2915,
author="Miroslav {Černý} and Mojmír {Šob} and Pavel {Šandera},
title="Ab initio Calculations of Theoretical Strength and Phase Stability in Copper",
journal="Nezařazené články",
booktitle="Juniormat 01",
year="2001",
month="January",
publisher="ÚMI FSI VUT",
address="Brno",
isbn="80-214-1885-0"
}