Publication detail

Ab initio calculations of elastic and magnetic properties of Fe, Co, Ni, and Cr crystals under isotropic deformation

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

Original Title

Ab initio calculations of elastic and magnetic properties of Fe, Co, Ni, and Cr crystals under isotropic deformation

Type

journal article in Web of Science

Language

English

Original Abstract

Ab initio electronic structure calculations of the ideal strength of Fe, Co, Ni, and Cr under isotropic tension were performed using the linear muffin-tin orbital method in the atomic sphere approximation. Magnetic ordering was taken into account by means of a spin-polarized calculation. Two approximations for the exchange-correlation term were employed: namely, the local (spin) density approximation and the generalized gradient approximation. Computed values of equilibrium lattice parameters, bulk moduli, and magnetic moments were compared with available experimental data. The stability of the ground-state structure in the tensile region was assessed via comparison of its total energy and enthalpy with those of some other structures. No instabilities were found before reaching the inflection point on the total energy versus volume curve and the stress related to this point was therefore considered to be the ideal strength.

Keywords

ab initio calculation, elastic and magnetic properties, isotropic deformations, spin-polarization

Authors

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

RIV year

2003

Released

30. 1. 2003

Publisher

AMERICAN PHYSICAL SOC

Location

USA

ISBN

1098-0121

Periodical

PHYSICAL REVIEW B

Year of study

67

Number

1

State

United States of America

Pages from

035116-1

Pages to

035116-8

Pages count

8