KWN precipitation model including the effect of deformation via excess vacancy concentration calculation (phenomenological law for vacancy production).
The model is described in detail in reference [3].
Compiler: gfortran or ifort
Installer: Fortran Package Manager
The FPM settings are defined in the file fpm.toml
. The instructions for building and testing KWN-deform are listed below.
Tests are run using the Test Drive package, as listed in the [dev-dependencies]
section of the fpm.toml
file. This requires the -DWITH_QP=1
flag to be included in FPM_FFLAGS
; if you are not running the tests this flag can be left out.
Compilation with gfortran versions 6.4.0 to 11.3.0 has been tested, and the following options will create optimised binaries:
export FPM_FC=gfortran
export FPM_FFLAGS="-fbounds-check -ffree-line-length-0 -fimplicit-none -O3 -DWITH_QP=1"
fpm build
fpm test
Compilation with intel versions 17.0.7 to 19.1.2 have been tested, and the following options will create optimised binaries:
export FPM_FC=ifort
export FPM_FFLAGS="-traceback -check all -O3 -DWITH_QP=1"
fpm build
fpm test
The model can be installed using the fpm install
command. This will install the binary and libraries (in bin
and lib
/include
respectively). For a standard user these will be installed with the root ~/.local/
, but to change this root you can use the --prefix
flag:
fpm install --prefix <prefix directory>
- Create, or modify an existing,
namelist.input
file with input corresponding to the model described in ref. [3]. Information on the settings for the namelist is given in theREADME_namelist.txt
help file. - Create your simulation folder (given as
testfolder
in the namelist file), and create aresults
folder within that folder. - Run
KWN-deform
in a terminal. - The outputs are written in textfiles within the output folder defined above, and example Jupyter notebooks containing code for visualising these are included in the
tests
folders.
Some examples of input files and jupyer notebooks can be found in the tests
directory:
tests/test_1
:- with deformation in a ternary alloy (Al-Zn-Mg) containing an initial distribution
tests/test_2
:- without deformation in a binary alloy with no initial distribution, for a Cu-Co binary alloy (reproduces result of ref [7]).
Short copies of these examples (test_1a
and test_2a
) can be run using the run_basic_test.sh
script within the tests
directory.
Note : a bash script has been added to run the model more easily. It is located in the tests
folder. To use it, you just need to go to the tests
folder and then run ./run_kwn.sh testfolder
in a terminal (where testfolder
contains a results
directory and the namelist.input
file as stated above.)
The model can be modified or features can be added by modifying the files in the src
directory. Once the changes have been made, the program should be recompiled by running the following commands in a command line:
conda activate fpm
fpm clean
fpm build
fpm install
Madeleine Bignon, University of Manchester
Pratheek Shanthraj, University of Manchester
Samuel Engel, University of Manchester
This software has been developed as part of the Lightform project at the University of Manchester.
- Copyright 2023 University of Manchester
Licensed under the MIT license, see the file License.md for details.
[1] Robson, J. D. (2020). Metallurgical and Materials Transactions A: Physical Metallurgy and Materials Science, 51(10), 5401–5413. https://doi.org/10.1007/s11661-020-05960-5
[2] Deschamps, A., Livet, F., & Bréchet, Y. (1998). . Acta Materialia, 47(1), 281–292. https://doi.org/10.1016/S1359-6454(98)00293-6
[3] Bignon, M., Shanthraj, P., & Robson, J. D. (2022). Acta Materialia, 234, 118036. https://doi.org/10.1016/J.ACTAMAT.2022.118036
[4] Deschamps, A., & De Geuser, F. (2011). Journal of Applied Crystallography, 44(2), 343–352. https://doi.org/10.1107/S0021889811003049
[5] Perez, M. (2005). Scripta Materialia, 52(8), 709–712. https://doi.org/10.1016/j.scriptamat.2004.12.026
[6] Nicolas, M., & Deschamps, A. (2003). Acta Materialia, 51(20), 6077–6094. https://doi.org/10.1016/S1359-6454(03)00429-4
[7] Robson, J. D. (2004). Modelling the evolution of particle size distribution during nucleation, growth and coarsening. Materials Science and Technology, 20(4), 441–448. https://doi.org/10.1179/026708304225016725