ZenGen, a tool to generate ordered configurations for systematic first-principles calculations: The Cr–Mo–Ni–Re system as a case study
Source abstract
Abstract
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 4 5 = 1024 different ordered quaternary configurations. Several tentative ab initio phase diagrams are presented.
Source: openaire · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Advanced Materials Characterization Techniques · Microstructure and Mechanical Properties of Steels · Metallurgical and Alloy Processes
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (34)
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