Density functional theory calculations of coherent bcc Fe-Cu interfacial energy densities

File contains the data required to calculate interfacial energy densities of {100}, {110}, {111}, {210}, {211} and {221} orientated coherence bcc Fe-Cu interfaces.

Data produced for the study detailed in: Cu nanoprecipitate morphologies and interfacial energy densities in bcc Fe from density functional theory (DFT) A.M. Garrett and C.P. Race.

Submitted to Computational Materials Science.

.txt files contain the total energies calculated for relaxed interface-containing and bulk simulation cells at a range of interfacial spacings. This data can be used to calculate the size independent interfacial energy densities for a range of Fe-Cu interface orientations using standard fitting approaches. Columns of the tables in the .txt files are no. atoms, interface-containing simulation cell length, interfacial area, total energy of the relaxed interface-containing simulation cell, total energy of the reference bulk Fe and total energy of the reference bulk Cu. Lengths are in Angstrom and energies are in eV.