About: Ab initio calculations of material strength.

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An Entity of Type : http://linked.opendata.cz/ontology/domain/vavai/Vysledek, within Data Space : linked.opendata.cz associated with source document(s)

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
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. 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. (en)
Title	Ab initio calculations of material strength. Ab initio calculations of material strength. (en)
skos:prefLabel	Ab initio calculations of material strength. Ab initio calculations of material strength. (en)
skos:notation	RIV/68081723:_____/03:07033197!RIV/2004/AV0/A07004/N
http://linked.open.../vavai/riv/strany	467;475
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(GA202/03/1351), P(IAA1041302), P(OC 523.90), Z(AV0Z2041904)
http://linked.open...vai/riv/dodaniDat	2004
http://linked.open...aciTvurceVysledku	Friák, Martin Šob, Mojmír
http://linked.open.../riv/druhVysledku	D - Článek ve sborníku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Ústav fyziky materiálů AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	597236
http://linked.open...ai/riv/idVysledku	RIV/68081723:_____/03:07033197
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	ab initio calculations, electronic structure, theoretical tensile strength (en)
http://linked.open.../riv/klicoveSlovo	electronic structure ab initio calculations theoretical tensile strength
http://linked.open...ontrolniKodProRIV	[4D9C60B9EE5C]
http://linked.open...v/mistoKonaniAkce	Tsuchiura and Tsukuba [JP]
http://linked.open...i/riv/mistoVydani	Tokyo
http://linked.open...i/riv/nazevZdroje	Proceedings of the International Symposium on Micro-Mechanical Engineering - Heat Transfer, Fluid Dynamics, Reliability and Mechanotronics.
http://linked.open...in/vavai/riv/obor	BM
http://linked.open...ichTvurcuVysledku	2 (xsd:int)
http://linked.open...cetTvurcuVysledku	3 (xsd:int)
http://linked.open...ocetUcastnikuAkce	0 (xsd:int)
http://linked.open...nichUcastnikuAkce	0 (xsd:int)
http://linked.open...vavai/riv/projekt	http://linked.opendata.cz/resource/domain/vavai/projekt/OC%20523.90 Quantum-mechanical studies of strength, stability and phase transformations in advanced intermetallic compounds Mechanical properties of advanced materials and stability of higher-energy phases
http://linked.open...UplatneniVysledku	2003
http://linked.open...iv/tvurceVysledku	Friák, Martin Vitek, V. Šob, Mojmír
http://linked.open...vavai/riv/typAkce	WRD - Světová
http://linked.open.../riv/zahajeniAkce	2003-12-01 (xsd:date)
http://linked.open...n/vavai/riv/zamer	Behavior and properties of metallic and non-metallic materials in relation to their structure, research on processes leading to degradation of material quality
number of pages	9 (xsd:int)
http://purl.org/ne...btex#hasPublisher	The Japan Society of Mechanical Engineers

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