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National Repository of Grey Literature 3 records found  Search took 0.00 seconds. 
Application of ab initio electronic structure calculations to grain boundary structure
 Šob, Mojmír ; Turek, Ilja ; Wang, L. G. ; Vitek, V.
State-of-the-art electronic structure methods are briefly characterized and their application to electronic structure of certain grain boundaries in tungsten and iron as well as to magnetic behaviour of Ru and Rh overlayers on the Ag(001) substrate is shown.
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Ab initio study of displacive phase transformations in iron
 Friák, Martin ; Šob, Mojmír ; Wang, L. G. ; Vítek, V.
The bcc-hcp and bcc-fcc transformations in iron are studied ab initio by following a constant-volume one-parameter transformation paths. Calculation make it possible to locate, the transition configuration at which the bcc ferromagnetic structure transforms into the hcp nonmagnetic structure as well as the transition from the high-spin state to a low-spin state along the bcc-fcc transformation path.
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Estimation of theoretical strength on the basis of LMTO method
 Šandera, P. ; Pokluda, J. ; Wang, L. G. ; Šob, Mojmír
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