Ab initio calculations of material strength.
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68081723%3A_____%2F03%3A07033197" target="_blank" >RIV/68081723:_____/03:07033197 - 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
Ab initio calculations of material strength.
Original language description
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 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 transition-metal disilicides MoSi2 and WSi2 with C11b structure. Full relaxation of both external and internal structural parameters is performed and influence of each relaxation process on energetics and elastic properties of materials studied is investigated. Differences in behaviour of various interatomic bonds including tension-compression asymmetry are analysed and their origin in connection with the changes of the internal structural parameter is traced. The role of ab initio electronic structure calculations in contemporary studies of the strength of material is discussed.
Czech name
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Czech description
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Classification
Type
D - Article in proceedings
CEP classification
BM - Solid-state physics and magnetism
OECD FORD branch
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Result continuities
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)
Others
Publication year
2003
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Article name in the collection
Proceedings of the International Symposium on Micro-Mechanical Engineering - Heat Transfer, Fluid Dynamics, Reliability and Mechanotronics.
ISBN
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ISSN
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e-ISSN
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Number of pages
9
Pages from-to
467-475
Publisher name
The Japan Society of Mechanical Engineers
Place of publication
Tokyo
Event location
Tsuchiura and Tsukuba [JP]
Event date
Dec 1, 2003
Type of event by nationality
WRD - Celosvětová akce
UT code for WoS article
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