Application of Ab Initio Electronic Structure Calculations in Construction of Phase Diagrams of Metallic Systems with Complex Phases.
|Year of publication||2009|
|Type||Article in Periodical|
|Magazine / Source||Solid State Phenomena|
|MU Faculty or unit|
|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.|