All DFT calculations were performed with VASP [1] version 5.3.3, using the PBE exchange-correlation
functional [2] and PAW potentials [3] generated by Kresse and Joubert [4].
POTCAR versions
Fe: PAW_PBE Fe 06Sep2000
Al: PAW_PBE Al 04Jan2001
B: PAW_PBE B 06Sep2000
Cu: PAW_PBE Cu 22Jun2005
Mn: PAW_PBE Mn 06Sep2000
Si: PAW_PBE Si 05Jan2001
C: PAW_PBE C 08Apr2002
N: PAW_PBE N 08Apr2002
The VASP input files INCAR, KPOINTS, and CONTCAR, and the output files OSZICAR and OUTCAR are contained
in BCT-LatticeParameters-Cij-data.tgz, along with the .csv files and scripts that compute the data in these
files.
The PureFe.csv files contains computed properties of pure bcc Fe (referred to as ideal bct Fe in our
publication). The properties are labeled in the file using the following Tags:
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Properties Tags
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lattice parameters, a_i a1, a3
Fe magnetic moment MagneticMoment
elastic stiffness coefficients, Cij C11, C33, C12, C13, C44, C66
Cij 1st derivatives wrt a, dCij/da dC11da, dC33da, dC12da, dC13da, dC44da, dC66da
Cij 1st derivatives wrt a1, dCij/da1 dC11da1, dC33da1, dC12da1, dC13da1, dC44da1, dC66da1
Cij 1st derivatives wrt a3, dCij/da3 dC11da3, dC33da3, dC12da3, dC13da3, dC44da3, dC66da3
Cij 2nd derivatives wrt a3, d^2Cij/da3^2 d2C11d2a3, d2C33d2a3, d2C12d2a3, d2C13d2a3, d2C44d2a3, d2C66d2a3
-In general bct has two different lattice parameters, but in the case of ideal bct a1=a3.
-In general bct has six independent Cij, but for ideal bct C11=C33, C12=C13, and C44=C66.
-The dCij/da are derivatives of the Cij with respect to a uniform change in the ideal bct lattice parameter
along all three cubic axes (i.e., a change in lattice parameter due to volumetric strain).
-In this work our non-ideal bct supercells contain a [001]-oriented octahedral interstitial solute, which
changes the a1 lattice parameter along the [100] and [010] directions by a different amount than the a3
lattice parameter along the [001] direction.
-The dCij/da1 are derivatives of the Cij with respect to changes in the a1 lattice parameter (i.e., the
lattice parameters in the [100] and [010] directions change by the same amount), with the a3 lattice
parameter fixed at the ideal bct Fe value.
-The dCij/da3 are derivatives of the Cij with respect to changes in the a3 lattice parameter with the a1
lattice parameter (i.e., along the [100] and [010] directions) fixed at the ideal bct Fe value.
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The SubstitutionalSoluteEffects.csv, InterstitialSoluteEffects.csv, and C-SubstitutionalSolute_Interactions.csv
files contain the derivatives of the bct lattice parameters and Cij with respect to solute concentrations. The
quantities, tags, and units are listed in the files.
For the analysis scripts that convert the raw VASP output into solute derivatives to function properly, a
particular directory structure must be maintained:
1. Extract each of the .tgz files, e.g. 'tar -xvf StrainMisfits_IndividualSolutes.tgz'
2. Run the bash shell script setup.sh
*Note that you do not need to run any of the analysis scripts within the subdirectories since this has already
been done, and the results from the scripts are contained within the subdirectories. However, if you wish to run
these analysis scripts, the directory structure generated by setup.sh must be maintained.
References:
[1] G. Kresse and J. Furthmuller, Phys. Rev. B 54, 11169 (1996).
[2] J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
[3] P. E. Blochl, Phys. Rev. B 50, 17953 (1994).
[4] G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999).