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Article Dans Une Revue Calphad Année : 2015

ZenGen, a tool to generate ordered configurations for systematic first-principles calculations: The Cr–Mo–Ni–Re system as a case study

Résumé

"ZenGen" is a script-tool which helps 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-member 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 illustrate its possibilities, the quaternary system, Cr-Mo-Ni-Re, has been investigated. The binary solid solution parameters have been estimated from SQS calculations. The σ−phase has been considered according to its crystal structure, i.e. with a 5-sublattice model, by the DFT calculation of the 4 5 = 1024 different ordered quaternary configurations. Several tentative ab initio phase diagrams are presented.
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Dates et versions

hal-01786104 , version 1 (17-03-2021)

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J.-C. Crivello, R. Souques, A. Breidi, N. Bourgeois, J.-M. Joubert. ZenGen, a tool to generate ordered configurations for systematic first-principles calculations: The Cr–Mo–Ni–Re system as a case study. Calphad, 2015, 51, pp.233 - 240. ⟨10.1016/j.calphad.2015.09.005⟩. ⟨hal-01786104⟩
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