Publication detail
Ab initio Calculations of Theoretical Strength and Phase Stability in Copper
ČERNÝ, M. ŠOB, M. ŠANDERA, P.
English title
Ab initio Calculations of Theoretical Strength and Phase Stability in Copper
Type
Paper in proceedings (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.
Keywords in English
ideal strength
Released
2001-01-01
Publisher
ÚMI FSI VUT
Location
Brno
ISBN
80-214-1885-0
Book
Juniormat 01
Pages from–to
150–
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",
booktitle="Juniormat 01",
year="2001",
pages="2",
publisher="ÚMI FSI VUT",
address="Brno",
isbn="80-214-1885-0"
}