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

Result code in 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>

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

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

Original language description

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

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

BM - Solid-state physics and magnetism

OECD FORD branch

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Project

Result was created during the realization of more than one project. More information in the Projects tab.

Continuities

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

Publication year

2003

Confidentiality

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

Name of the periodical

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

ISSN

1042-9670

e-ISSN

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Volume of the periodical

N/A

Issue of the periodical within the volume

58

Country of publishing house

GB - UNITED KINGDOM

Number of pages

25

Pages from-to

130-154

UT code for WoS article

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EID of the result in the Scopus database

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