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  • Úloha prvoprincipielních výpočtů elektronové struktury při studiu pevnosti materiálů (cs)
  • 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 research on 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 the role of ab initio electronic structure calculations in contemporary studies of the strength of material is discussed.
  • 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 research on 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 the role of ab initio electronic structure calculations in contemporary studies of the strength of material is discussed. (en)
Title
  • The role of ab initio electronic structure calculations in studies of the strength of materials
  • Úloha prvoprincipielních výpočtů elektronové struktury při studiu pevnosti materiálů (cs)
  • The role of ab initio electronic structure calculations in studies of the strength of materials (en)
skos:prefLabel
  • The role of ab initio electronic structure calculations in studies of the strength of materials
  • Úloha prvoprincipielních výpočtů elektronové struktury při studiu pevnosti materiálů (cs)
  • The role of ab initio electronic structure calculations in studies of the strength of materials (en)
skos:notation
  • RIV/00216224:14310/04:00012006!RIV08-GA0-14310___
http://linked.open.../vavai/riv/strany
  • 148-157
http://linked.open...avai/riv/aktivita
http://linked.open...avai/riv/aktivity
  • P(GA202/03/1351)
http://linked.open...iv/cisloPeriodika
  • 1
http://linked.open...vai/riv/dodaniDat
http://linked.open...aciTvurceVysledku
http://linked.open.../riv/druhVysledku
http://linked.open...iv/duvernostUdaju
http://linked.open...titaPredkladatele
http://linked.open...dnocenehoVysledku
  • 584929
http://linked.open...ai/riv/idVysledku
  • RIV/00216224:14310/04:00012006
http://linked.open...riv/jazykVysledku
http://linked.open.../riv/klicovaSlova
  • ab initio electronic structure calculations; theoretical strength; magnetism; metals (en)
http://linked.open.../riv/klicoveSlovo
http://linked.open...odStatuVydavatele
  • NL - Nizozemsko
http://linked.open...ontrolniKodProRIV
  • [AE6F51275352]
http://linked.open...i/riv/nazevZdroje
  • Materials Science and Engineering A
http://linked.open...in/vavai/riv/obor
http://linked.open...ichTvurcuVysledku
http://linked.open...cetTvurcuVysledku
http://linked.open...vavai/riv/projekt
http://linked.open...UplatneniVysledku
http://linked.open...v/svazekPeriodika
  • A 387-389
http://linked.open...iv/tvurceVysledku
  • Fiala, Jaroslav
  • Friák, Martin
  • Šob, Mojmír
  • Legut, Dominik
  • Vitek, Václav
issn
  • 0921-5093
number of pages
http://localhost/t...ganizacniJednotka
  • 14310
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