A sublattice phase-field model for direct CALPHAD database coupling

نویسندگان

چکیده

The phase-field method has been established as a de facto standard for simulating the microstructural evolution of materials. In quantitative modeling assessment and compilation thermodynamic/kinetic data is largely dominated by CALPHAD approach, which produced large set experimentally computationally generated Gibbs free energy atomic mobility in standardized format: thermodynamic database (TDB) file format. Harnessing this purpose an ongoing effort encompassing wide variety approaches. paper, we aim to directly link method, without intermediate fitting or interpolation steps. We introduce model based on Kim-Kim-Suzuki (KKS) approach. This includes sublattice site fractions can utilize from TDB files. Using demonstrate U-Zr Mo-Ni-Re systems.

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ژورنال

عنوان ژورنال: Computational Materials Science

سال: 2021

ISSN: ['1879-0801', '0927-0256']

DOI: https://doi.org/10.1016/j.commatsci.2021.110466