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National Repository of Grey Literature 5 records found  Search took 0.00 seconds. 
Ab initio simulation of a tensile test in iron
 Friák, Martin ; Šob, Mojmír ; Vitek, V.
A tensile test in ferromagnetic and nonmagnetic iron is simulated by ab initio electronic structure calculations using all-electron full potential linearized augmented plane wave method (FLAPW) within generalized gradient approximation (GGA). The theoretical tensile strength of ferromagnetic iron for [001] loading is determined and compared with that of other materials. The magnetic behavior of iron under tensile loading is studied in detail and compared with results for triaxial loading.
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The effect of spin-orbit coupling on energetics of tungsten and lead along the trigonal displacive phase transformation path
 Legut, Dominik ; Friák, Martin ; Šob, Mojmír
Total energy calculations using full potential linearised augmented plane wave (FLAPW) method were performed along a trigonal displacive phase transformation path in tungsten and lead. In case of lead, we have found a significant influence of spin-orbit (SO) coupling on the total energy profile. Symmetry-dictated and other extrema of the total energy along the deformation path were analyzed. Total energy calculations show that all higher-energy cubic structures studied are locally unstable with respect to trigonal deformation. The elastic constants are calculated and compared with experimental data.
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Application of first-principles calculations in phase diagram calculations
 Vřešťál, J. ; Houserová, J. ; Friák, Martin ; Šob, Mojmír
Methods for applying first principles calculations results for construction of phase diagrams are discussed. Calculated quantities useful for phase diagram calculations (equilibrium volumes, energy of formation) are compared with experimentally measured ones. New model for complex intermetallic phase (Cr-Fe sigma-phase), presented recently, is compared with existing model of that phase in phase diagram calculation.
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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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