Application of ab initio electronic structure calculations in construction of phase diagrams of complex systems

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Authors

ŠOB Mojmír VŘEŠŤÁL Jan KROUPA Aleš HOUSEROVÁ Jana

Year of publication 2006
Type Article in Proceedings
Conference Multiscale Materials Modeling conference /3./
MU Faculty or unit

Faculty of Science

Citation
Field Thermodynamics
Keywords electronic structure calculations; phase diagrams; CALPHAD
Description We address the application of ab initio calculations to modelling of phase equilibria and to construction of phase diagrams in binary and ternary iron systems containing complex intermetallic phases in the combination with the CALPHAD method.
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