Modelling in Mn-based systems

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Authors	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
Citation
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.
Related projects:	CEITEC - Central European Institute of Technology Komplexní studium fázových diagramů pokročilých kovových materiálů, kombinující ab initio a semiempirické modelování s experimentálními postupy Velká infrastruktura CESNET