based on first-principles calculations developed in Ohno Group
The first-principles phase field (FPPF) method [1-5] enables one to simulate microstructures of alloys without using any empirical thermodynamic parameter. It uses cluster expansion including atomic vacancies, potential renormalization to eliminate the length scale shorter than the lattice constant, and Cahn-Hilliard equation with chemical potential defined by finite difference of the local free energy. The first-principles phase field method [1-5] is powerful to simulate phase coexistence behaviors of binary and ternary alloys. On the other hand, the continuous phase-field (CPF) model [5] is useful to simulate alloys with high solubility. This page offers open source phase-field programs for these simulations. The necessary first-principles calculation to obtain the local free energy must be performed before using these programs. An automatic submission protocol for the necessary first-principles calculations using CASTEP and Pipeline Pilot is available in our group. Anyone who is interested in this automatic submission protocol, please contact us.
- S. Bhattacharyya, R. Sahara, and K. Ohno, Nature Comm. 10, 3451 (2019). https://doi.org/10.1038/s41467-019-11248-z
- T. N. Pham, K. Ohno, R. Sahara, R. Kuwahara, and S. Bhattacharyya, J. Phys.: Cond. Mat. 32, 264001 (2020). https://doi.org/10.1088/1361-648X/ab7ad5
- K. Ohno, M. Tsuchiya, R. Kuwahara, R. Sahara, S. Bhattacharyya, and T. N. Pham, Comp. Mater. Sci. 191, 110284 (2021). https://doi.org/10.1016/j.commatsci.2021.110284
Erratum, ibid. 196, 110574 (2021). https://doi.org/10.1016/j.commatsci.2021.110574 - T. N. Pham, K. Ohno, R. Sahara, R. Kuwahara, and S. Bhattacharyya, Acta Mater. 215, 117050 (2021). https://doi.org/10.1016/j.actamat.2021.117050
- K. Ohno, R. Kuwahara, T. N. Pham, S. Bhattacharyya, and R. Sahara, Sci. Rep. 12, 10070 (2022).
https://doi.org/10.1038/s41598-022-13906-7
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