Interaction of solutes with oxygen interstitial in titanium.
Henry Wu (henrywu2@illinois.edu)
Dallas Trinkle (dtrinkle@illinois.edu)

These directories contain calculations for a single oxygen at one of three interstitial sites in a titanium lattice interacting with a single substitutional solute.

Each directory is named after the element identity of the solute atom. The three oxygen interstitial sites are octahedral (oct), hexahedral (hex), and crowdion (crowd). Calculations where the oxygen and solute atoms are far apart are in subdirectories with "_far" appended (oct_far, hex_far, crowd_far). The remaining subdirectories contain calculations where the oxygen and solute atoms are neighboring. One type of neighbor exist for the octahedral (oct_near), two for hexahedral (hex_basal, hex_caxis), and two for crowdion (crowd_first, crowd_second).

Many solutes at the crowdion_second configuration destabilize the oxygen crowdion interstitial. Those calculations are not included.

Each directory contains the final relaxed simulation cell (CONTCAR), and the OUTCAR file includes (a) the choice of POTCAR files used, (b) all input parameters used (INCAR), (c) the k-point choice (KPOINTS), as well as the subsequent relaxations, energies, and final forces.

The bash script make_csv constructs a simple comma-separated value file of the interaction energy data from the raw files; the output of that script is included as Ti_O_solute.csv.