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.

Czech title

Ab initio výpočet elastických a magnetických vlastností krstalů Fe, Co, Ni a Cr při izotropní deformaci

English 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

en

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.

Czech abstract

Ab initio electronické strukturní výpočty ideální pevnosti Fe, Co, Ni, a Cr za isotropního tahu byly provedeny použitím linear muffin-tin orbital metody v rámci atomic sphere approximation. Magnetické uspořádání bylo vzato v úvahu prostřednictvím spin-polarized calculation. Dvě aproximace pro exchange-correlation člen byly použity: local (spin) density approximation a generalized gradient approximation. Spočtené hodnoty rovnovážného mřížkového parametru, modulu objemové pružnosti a magnetických momentů byly porovnány s dostupnými experimentálními daty. Stabilita struktury základního stavu v tahové oblasti byla ověřena porovnáním její celkové energie a entalpie s hodnotami pro jiné struktury. Žádné nestability nebyly nalezeny až do dosažení inflexního bodu na křivce záviclosti energie na objemu a napětí odpovídající tomuto bodu bylo považováno za teoretickou pevnost.

English 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 in English

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

RIV year

2003

Released

30.01.2003

Publisher

AMERICAN PHYSICAL SOC

Location

USA

ISSN

1098-0121

Journal

PHYSICAL REVIEW B

Volume

67

Number

1

Pages from–to

035116-1–035116-8

Pages count

8

BIBTEX


@article{BUT41266,
  author="Miroslav {Černý} and Jaroslav {Pokluda} and Mojmír {Šob} and Martin {Friák} and Pavel {Šandera},
  title="Ab initio calculations of elastic and magnetic properties of Fe, Co, Ni, and Cr crystals under isotropic deformation",
  journal="PHYSICAL REVIEW B",
  year="2003",
  volume="67",
  number="1",
  month="January",
  pages="035116-1--035116-8",
  publisher="AMERICAN PHYSICAL SOC",
  address="USA",
  issn="1098-0121"
}