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 HCP-Fe-LatticeParameter-Cij-data.tgz, along with the .csv files and shell
scripts that compute the data in these files.
The PureFe.csv files contains computed properties of pure hcp Fe. The properties are labeled
in the file using the following Tags:
--------------------------------------------------------------------------------------------
Properties Tags
----------------------------------- ----------------------------------------------------
lattice parameters, a1 and a3 a1, a3
elastic stiffness coefficients, Cij C11, C33, C12, C13, C44, C66
Cij derivatives wrt a1, dCij/da1 dC11da1, dC33da1, dC12da1, dC13da1, dC44da1, dC66da1
Cij derivatives wrt a3, dCij/da3 dC11da3, dC33da3, dC12da3, dC13da3, dC44da3, dC66da3
--------------------------------------------------------------------------------------------
The SoluteEffects.csv file contains computed properties of hcp Fe with solutes. The
properties are labeled in the file using the following Tags:
-------------------------------------------------------------------------------------
Properties Tags
------------------------------------------------------- --------------------------
lattice parameter derivatives wrt solute concentration: da1dcs, da3dcs
Cij total derivatives wrt solute concentration: dC11dcs, dC33dcs, dC12dcs,
dC13dcs, dC44dcs, dC66dcs
-------------------------------------------------------------------------------------
The calculations are organized as follow:
PureFe.tgz contains the data for the pure hcp Fe lattice parameters, elastic stiffness
coefficients Cij, and the Cij derivatives with respect to the lattice parameters.
SoluteStrainMisfits.tgz contains the VASP calculations for the solute strain misfit
tensor of each solute computed using 4x4x3 (96-atom) supercells. We compute these tensors
from the solute-induced stress in the supercells, and validate the accuracy of the values
by comparison to fully relaxed supercells for selected solutes.
Cij-WithSolutes.tgz contains the VASP calculations for the Cij derivatives with respect
to solute concentration for 4x4x3 supercells. We compute separate chemical and strain
contributions to these derivatives, and sum them to get the total contribution for each
solute. We also compute the derivatives directly using calculations that encompass both
contributions. The separate calculations are more computationally efficient and provide
more information than the direct calculations. Comparison with the direct calculations for
selected solutes validates the accuracy of summing the separate contributions.
Running Extract-Data-script.sh after uncompressing the .tgz files (type 'tar -xvf PureFe.tgz'
etc.) will regenerate all the the .csv files.
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).