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

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216305%3A26210%2F03%3APU34085" target="_blank" >RIV/00216305:26210/03:PU34085 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/68081723:_____/03:07023088

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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 instabilitieswere 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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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 instabilitieswere 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.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

BM - Fyzika pevných látek a magnetismus

OECD FORD obor

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Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2003

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Physical Review B

ISSN

1095-3795

e-ISSN

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Svazek periodika

67

Číslo periodika v rámci svazku

1

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

8

Strana od-do

035116-1

Kód UT WoS článku

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EID výsledku v databázi Scopus

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