Publication details
Application of ab initio electronic structure calculations for prediction of phase equilibria in superaustenitic steels
| Authors | |
|---|---|
| Year of publication | 2006 |
| Type | Article in Periodical |
| Magazine / Source | Computational Materials Science |
| MU Faculty or unit | |
| Citation | |
| Field | Thermodynamics |
| Keywords | Electronic structure; Phase diagrams; Steel; Intermetallic phases; Thermodynamic database |
| Description | Our recent results of application of ab initio electronic structure calculations in modeling of phase equilibria for binary and ternary transition-metal systems containing complex intermetallic phases (Laves phase, sigma phase) are summarized. Examples of application of total energy differences calculated ab initio for sigma phase in the CALPHAD method for Cr-Mo and Cr-Fe-Mo systems are presented. The description of sigma phase, based on above-mentioned total energy differences for binary systems Cr-Fe, Cr-Ni, Fe-Ni, Fe-Mo, Cr-Mo, Cr-Fe-Ni and Cr-Fe-Mo systems is included into the thermodynamic database for calculation of phase equilibria in steels, developed earlier by some of the authors. Theoretical results obtained by new and older models are compared with new experimental data for superaustenitic (high-nickel-chromium) steels. |
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