Application of Ab Initio Results in Modeling Phase Diagrams Containing Complex Phases

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14740%2F12%3A00058159" target="_blank" >RIV/00216224:14740/12:00058159 - isvavai.cz</a>

Alternative codes found

RIV/68081723:_____/12:00376499

Result on the web

<a href="https://www.jstage.jst.go.jp/article/jmmp/6/1/6_1_39/_article" target="_blank" >https://www.jstage.jst.go.jp/article/jmmp/6/1/6_1_39/_article</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1299/jmmp.6.39" target="_blank" >10.1299/jmmp.6.39</a>

Result language

angličtina

Original language name

Application of Ab Initio Results in Modeling Phase Diagrams Containing Complex Phases

Original language description

Ab initio electronic structure theory has achieved considerable reliability concerning predictions of physical and chemical properties and phenomena. It provides understanding of matter at the atomic and electronic scale with an unprecedented level of details and accuracy. In the present contribution, the electronic structure theory and state-of-the-art ab initio calculation methods in solids are briefly reviewed and the application of the calculated total energy differences between various phases (lattice stabilities) is illustrated on construction of phase diagrams by the CALPHAD (CALculation of PHAse Diagrams) method in systems containing phases with complex structures, as e.g. sigma phase. Particular examples include description of the sigma phasein the Fe-Cr system and prediction of the phase composition of super-austenitic steels.

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

2012

Confidentiality

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

Name of the periodical

Journal of Solid Mechanics and Materials Engineering

ISSN

1880-9871

e-ISSN

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Volume of the periodical

6

Issue of the periodical within the volume

1

Country of publishing house

JP - JAPAN

Number of pages

9

Pages from-to

39-47

UT code for WoS article

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EID of the result in the Scopus database

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