Strength, magnetism and stability of metals and intermetallics at extreme loading conditions.

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68081723%3A_____%2F03%3A07033153" target="_blank" >RIV/68081723:_____/03:07033153 - isvavai.cz</a>

Výsledek na webu

—

DOI - Digital Object Identifier

—

Jazyk výsledku

angličtina

Název v původním jazyce

Strength, magnetism and stability of metals and intermetallics at extreme loading conditions.

Popis výsledku v původním jazyce

Magnetism, stability and phase transformations in iron and intermetallic compound Ni3Al are studied by means of first-principles electronic structure calculations. Total energies are calculated along the tetragonal and trigonal transformation paths at various atomic volumes by the spin-polarized full-potential linearized augmented plane waves (FLAPW) method employing the generalized-gradient approximation (GGA) for exchange-correlation energy. The results are displayed in contour plots as functions of tetragonal or trigonal deformation and volume. Borderlines between various magnetic phases are shown. Whereas during tetragonal deformation, iron transforms to antiferromagnetic states, it mostly keeps its ferromagnetic ordering during trigonal deformation. The total energy difference between non-magnetic and ferromagnetic Ni3Al in the L12 structure is very small, about 21 meV/formula unit and, therefore, magnetism seems not to play a crucial role in stabilization of the L12 structure. Fo

Název v anglickém jazyce

Strength, magnetism and stability of metals and intermetallics at extreme loading conditions.

Popis výsledku anglicky

Magnetism, stability and phase transformations in iron and intermetallic compound Ni3Al are studied by means of first-principles electronic structure calculations. Total energies are calculated along the tetragonal and trigonal transformation paths at various atomic volumes by the spin-polarized full-potential linearized augmented plane waves (FLAPW) method employing the generalized-gradient approximation (GGA) for exchange-correlation energy. The results are displayed in contour plots as functions of tetragonal or trigonal deformation and volume. Borderlines between various magnetic phases are shown. Whereas during tetragonal deformation, iron transforms to antiferromagnetic states, it mostly keeps its ferromagnetic ordering during trigonal deformation. The total energy difference between non-magnetic and ferromagnetic Ni3Al in the L12 structure is very small, about 21 meV/formula unit and, therefore, magnetism seems not to play a crucial role in stabilization of the L12 structure. Fo

Druh

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

CEP obor

BM - Fyzika pevných látek a magnetismus

OECD FORD obor

—

Projekt

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

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>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

Psi-k Newsletter: Ab initio (from electronic structure) calculations of complex processes in materials

ISSN

1042-9670

e-ISSN

—

Svazek periodika

N/A

Číslo periodika v rámci svazku

58

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

25

Strana od-do

130-154

Kód UT WoS článku

—

EID výsledku v databázi Scopus

—