Data for "First Principle Calculation on Pressure Dependent Yielding in Solute Strengthened Aluminium Alloys"

The dataset contains the DFT results which is the basis for the results and discussions in the related article, "First principle calculations of pressure dependent yielding in solute strengthened aluminium alloys". The details of the DFT calculations are written in the article.

The two different file-name conventions are explained below.

OUTCAR_Al_R1_HSP
OUTCAR_X_HSP_POS

Al-files represent the pure aluminium models, showing the dislocation energies at various hydrostatic pressures. X (Cu, Si, Mg) represents the solute specie in the full model showing the configurational energy. R1 is the radius of the relaxed region. HSP represents the superimposed hydrostatic pressure, which is given by (-560+HSP*80) MPa. POS is the atomic index in the OUTCAR files, where the solute is substituted.