Publication detail

Ab initio Simulation of Three-Axial Deformation of Perfect Iron Crystal

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

Original Title

Ab initio Simulation of Three-Axial Deformation of Perfect Iron Crystal

Type

conference paper

Language

English

Original Abstract

Ab initio electronic structure calculations of ideal strength, bulk modulus and equilibrium lattice parameter of iron in the body-centered-cubic lattice under three-axial tension are performed using the linear muffn-tin orbitals method in atomic sphere approximation (LMTO-ASA) and the full-potential linearized augmented plane waves method (FLAPW). Magnetic ordering was taken into account by means of spin-polarized calculation. Two exchange-correlation energy approximations were employed, namely the local (spin) den- sity approximation (LDA) and the generalized gradient approximation (GGA). Computed values are compared with experimental data.

Keywords

Ab initio calculations, ideal strength, LMTO-ASA, FLAPW, spin polarization.

Authors

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

RIV year

2001

Released

27. 6. 2001

Publisher

Vutium

Location

Brno

ISBN

80-214-1892-3

Book

Materials Structure & Micromechanics of Fracture (MSMF-3)

Pages from

146

Pages to

150

Pages count

5

BibTex

@inproceedings{BUT2820,
  author="Miroslav {Černý} and Pavel {Šandera} and Jaroslav {Pokluda} and Martin {Friák} and Mojmír {Šob}",
  title="Ab initio Simulation of Three-Axial Deformation of Perfect Iron Crystal",
  booktitle="Materials Structure & Micromechanics of Fracture (MSMF-3)",
  year="2001",
  pages="146--150",
  publisher="Vutium",
  address="Brno",
  isbn="80-214-1892-3"
}