Publication detail

Ab initio Calculations of Theoretical Strength of Copper under Uniaxial Tension

ČERNÝ, M. ŠOB, M. ŠANDERA, P. POKLUDA, J.

Original Title

Ab initio Calculations of Theoretical Strength of Copper under Uniaxial Tension

Type

abstract

Language

English

Original Abstract

Ideal strength of copper based on simulation of tensile test along [001] direction is performed using ab-initio full-potential linear augmented plane waves (FLAPW) method. Both the local density approximation (LDA) and generalized gradient approximation (GGA) were used to evaluate exchange-correlation contribution to the total energy. Equilibrium lattice parameter and Young modulus are computed to asses reliability of our results by comparing them with experiment. Stability conditions for uniaxialy loaded system are presented and analysed.

Keywords

Ab initio calculations, Theoretical strength, Uniaxial tension, copper.

Authors

ČERNÝ, M.; ŠOB, M.; ŠANDERA, P.; POKLUDA, J.

Released

1. 1. 2002

ISBN

0003-0503

Periodical

Bulletin of the American Physical Society

Year of study

47

Number

1

State

United States of America

Pages from

183

Pages to

183

Pages count

1

BibTex

@misc{BUT60142,
  author="Miroslav {Černý} and Mojmír {Šob} and Pavel {Šandera} and Jaroslav {Pokluda}",
  title="Ab initio Calculations of Theoretical Strength of Copper under Uniaxial Tension",
  year="2002",
  journal="Bulletin of the American Physical Society",
  volume="47",
  number="1",
  pages="1",
  issn="0003-0503",
  note="abstract"
}