Publication details

Modelling in Mn-based systems

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PAVLŮ Jana VŘEŠŤÁL Jan BROŽ Pavel MAZALOVÁ Martina ROGL Peter Franz ŠOB Mojmír

Year of publication 2015
Type Conference abstract
MU Faculty or unit

Central European Institute of Technology

Description A combined ab initio and CALPHAD modelling was performed including the results of previous studies. To get the information on energetics of hypothetical phases inevitable in thermodynamic modelling (end members), ab initio calculations based on equilibrium structure parameters were performed. This work presents the implementation of ab initio data to the thermodynamic assessments and phase diagram calculations of the above mentioned systems. The comparison of calculations with experimental data, especially from is presented.
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