Statistical data set for first-principles calculations of stacking fault energies in an AlNbTaTiV high entropy alloy

First-principles Calculations of Twin-boundary and Stacking-fault Energies in Magnesium

The interfacial energies of twin boundaries and stacking faults in metal magnesium have been calculated using first-principles supercell approach. Four types of twin boundaries and two types of stacking faults are investigated, namely, those due to the (1011) mirror reflection, the (1011) mirror glide, the (1012) mirror reflection, the (1012) mirror glide, the I1 stacking fault, and I2 stacking...

Calculated stacking-fault energies of elemental metals.

Stacking Fault Energies of Tetrahedrally Coordinated Crystals

The energies of the intrinsic stacking fault in 20 tetrahedrally coordinated crystals, determined by electron microscopy from the widths of extended dislocations, range from a few mJ/m to 300 mJ/m. The reduced stacking fault energy (RSFE: stacking fault energy per bond perpendicular to the fault plane) has been found to have correlations with the effective charge, the charge redistribution inde...

Simple model of stacking-fault energies.

Truncated spherical-wave basis set for first-principles pseudopotential calculations

Analytic results for twoand three-centre integrals are derived for the truncated spherical-wave basis set designed for first-principles pseudopotential calculations within density-functional theory. These allow the overlap, kinetic energy and non-local pseudopotential matrix elements to be calculated efficiently and accurately. In particular, the scaling of the computational effort with maximum...