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Ab initio studie magnetismu Ni a Co podél trigonální deformační dráhy
Zelený, Martin ; Šob, Mojmír
We have calculated the total energies of nickel and cobalt as a function of volume and trigonal deformation for various magnetic phases and found the phase boundaries between the FM and NM modifications. The calculated contour plots can be used for the understanding and prediction of lattice parameters and magnetic states of Ni and Co thin films on various fcc (111) metallic substrates.
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Energetika strukturních změn MoSi2
Káňa, Tomáš ; Legut, Dominik ; Šob, Mojmír
We employed ab initio calculations to investigate total energy profiles along the transformation paths connecting the C11b, C40 and C54 structures in MoSi2. The transformations were realized by change of the stacking sequence of the atomic planes. We found that the total energy profiles of the proposed paths have high energy barriers between end-point structures: 1.4 eV/f.u (f.u is the formula unit) for the C40-C54 path, 1.8 eV/f.u for the C11b-C40 path and finally 2.5 eV/f.u. for the C11b-C54 path.
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Analýza elektronové struktury Lavesových fází obsahujících chrom
Houserová, Jana ; Šob, Mojmír
Binary systems containing chromium can be found in many kinds of steels where the Laves-phase can be considered as a potential candidate for strengthening provided size and distribution of the particles are within certain limits. We performed electronic structure calculations to study the thermodynamic and structural properties of the C14 Laves phase with various compositions. In the frame of the thermodynamic study, we have evaluated the total energies of formation of Laves phase structure with different occupations of sublattices (Cr2Cr, Cr2X, X2Cr, X2X, where X stands for Fe, Mo, Si, Ta and W) with respect to the Standard Element Reference (SER) states. These energies of formation are of great importance for prediction of stability of studied configurations.
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