Publication details

Application of Ab Initio Electronic Structure Calculations in Construction of Phase Diagrams of Metallic Systems with Complex Phases.

Authors

ŠOB Mojmír KROUPA Aleš PAVLŮ Jana VŘEŠŤÁL Jan

Year of publication 2009
Type Article in Periodical
Magazine / Source Solid State Phenomena
MU Faculty or unit

Faculty of Science

Citation
Web https://www.scientific.net/SSP.150.1
Doi http://dx.doi.org/10.4028/www.scientific.net/SSP.150.1
Field Thermodynamics
Keywords Ab initio calculations; electronic structure; CALPHAD method; Laves phases; sigma phase; ternary systems; super-austenitic steels
Description The electronic structure theory and state-of-the-art ab initio calculation methods in solids are briefly reviewed and the application of calculated total energy differences between various phases (lattice stabilities) is illustrated on construction of phase diagrams by the CALPHAD method in systems containing phases with complex structures, e.g. Laves phases or sigma phase.
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