Publication result detail

Ab initio Calculations of Theoretical Strength and Phase Stability in Copper

ČERNÝ, M.; ŠOB, M.; ŠANDERA, P.

Original Title

Ab initio Calculations of Theoretical Strength and Phase Stability in Copper

English Title

Ab initio Calculations of Theoretical Strength and Phase Stability in Copper

Type

Paper in proceedings (conference paper)

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.

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

ideal strength

Key words in English

ideal strength

Authors

ČERNÝ, M.; ŠOB, M.; ŠANDERA, P.

Released

01.01.2001

Publisher

ÚMI FSI VUT

Location

Brno

ISBN

80-214-1885-0

Book

Juniormat 01

Pages from

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"
}