The role of ab initio electronic structure calculations in studies of the strength of materials
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F04%3A00012006" target="_blank" >RIV/00216224:14310/04:00012006 - isvavai.cz</a>
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
The role of ab initio electronic structure calculations in studies of the strength of materials
Original language description
In this paper we give an account of applications of quantum-mechanical (first-principles) electronic structure calculations to the problem of theoretical tensile strength in metals and intermetallics. First, we review previous as well as ongoing researchon this subject. We then describe briefly the electronic structure calculational methods and simulation of the tensile test. This approach is then illustrated by calculations of theoretical tensile strength in iron and in the intermetallic compound Ni3Al. The anisotropy of calculated tensile strength is explained in terms of higher-symmetry structures encountered along the deformation paths studied. The table summarizing values of theoretical tensile strengths calculated up to now is presented and therole of ab initio electronic structure calculations in contemporary studies of the strength of material is discussed.
Czech name
Úloha prvoprincipielních výpočtů elektronové struktury při studiu pevnosti materiálů
Czech description
Úloha prvoprincipielních výpočtů elektronové struktury při studiu pevnosti materiálů
Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
<a href="/en/project/GA202%2F03%2F1351" target="_blank" >GA202/03/1351: Quantum-mechanical studies of strength, stability and phase transformations in advanced intermetallic compounds</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2004
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Materials Science and Engineering A
ISSN
0921-5093
e-ISSN
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Volume of the periodical
A 387-389
Issue of the periodical within the volume
1
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
10
Pages from-to
148-157
UT code for WoS article
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EID of the result in the Scopus database
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