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Statements

Subject Item
n2:RIV%2F68081723%3A_____%2F03%3A07033197%21RIV%2F2004%2FAV0%2FA07004%2FN
rdf:type
skos:Concept n18:Vysledek
dcterms: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.
dcterms:title
Ab initio calculations of material strength. Ab initio calculations of material strength.
skos:prefLabel
Ab initio calculations of material strength. Ab initio calculations of material strength.
skos:notation
RIV/68081723:_____/03:07033197!RIV/2004/AV0/A07004/N
n3:strany
467;475
n3:aktivita
n14:P n14:Z
n3:aktivity
P(GA202/03/1351), P(IAA1041302), P(OC 523.90), Z(AV0Z2041904)
n3:dodaniDat
n6:2004
n3:domaciTvurceVysledku
n16:6805078 n16:1614177
n3:druhVysledku
n8:D
n3:duvernostUdaju
n19:S
n3:entitaPredkladatele
n9:predkladatel
n3:idSjednocenehoVysledku
597236
n3:idVysledku
RIV/68081723:_____/03:07033197
n3:jazykVysledku
n4:eng
n3:klicovaSlova
ab initio calculations, electronic structure, theoretical tensile strength
n3:klicoveSlovo
n11:ab%20initio%20calculations n11:theoretical%20tensile%20strength n11:electronic%20structure
n3:kontrolniKodProRIV
[4D9C60B9EE5C]
n3:mistoKonaniAkce
Tsuchiura and Tsukuba [JP]
n3:mistoVydani
Tokyo
n3:nazevZdroje
Proceedings of the International Symposium on Micro-Mechanical Engineering - Heat Transfer, Fluid Dynamics, Reliability and Mechanotronics.
n3:obor
n17:BM
n3:pocetDomacichTvurcuVysledku
2
n3:pocetTvurcuVysledku
3
n3:pocetUcastnikuAkce
0
n3:pocetZahranicnichUcastnikuAkce
0
n3:projekt
n7:IAA1041302 n7:GA202%2F03%2F1351 n7:OC%20523.90
n3:rokUplatneniVysledku
n6:2003
n3:tvurceVysledku
Vitek, V. Šob, Mojmír Friák, Martin
n3:typAkce
n20:WRD
n3:zahajeniAkce
2003-12-01+01:00
n3:zamer
n13:AV0Z2041904
s:numberOfPages
9
n10:hasPublisher
The Japan Society of Mechanical Engineers