Electronic structure analysis of Laves phases containing chromium

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Authors

HOUSEROVÁ Jana ŠOB Mojmír

Year of publication 2006
Type Article in Proceedings
Conference Pracovní setkání fyzikálních chemiků a elektrochemiků /6./
MU Faculty or unit

Faculty of Science

Citation
Field Physical chemistry and theoretical chemistry
Keywords ab initio;Laves phase;chromium
Description 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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