First-Principles Phase Field Method

Microstructures of various compositions of NiAl alloys at 1027℃ obtained by the first-principles phase field (FPPF) method without using any thermodynamic empirical parameter [from S. Bhattacharyya, R. Sahara, and K. Ohno, Nature Comm. 10, 3451 (2019)]

The source code is available in Supplemental Info. of the paper
S. Bhattacharyya, R. Sahara, and K. Ohno, Nature Comm. 10, 3451 (2019) https://doi.org/10.1038/s41467-019-11248-z
but, in the subroutine for the 3D Laplacian, NABLA3(A,AL2), of Util_mod.f90,
a necessary multiplication of dx2_in is missing in the definition of AL2(i,j,k).
The corrected source code is available at

・FPPF/CPF codes for TiV (Download)

For the usage, go to

・Usage of FPPF/CPF codes


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