Abstract
“ZenGen” is a script-tool which helps us to automatically generate first-principles input files of all the ordered compounds of a given crystal structure in a given system. The complete set of heats of formation of each end-members can then easily be used in the thermodynamic phase modeling. “ZenGen” is a free and open source code, which can be downloaded from http://zengen.cnrs.fr.In order to test its applicability, we have chosen the quaternary system, Cr–Mo–Ni–Re as a case study to be investigated. The binary solid solution parameters have been estimated from special quasirandom structures (SQS) calculations. The σ-phase has been fully described without any adaptation to its crystal structure, i.e. with a 5-sublattice model, through first-principles calculation of the 45=1024 different ordered quaternary configurations. Several tentative ab initio phase diagrams are presented.
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