Surface energies of elemental crystals

Surface energies of elemental crystals

The surface energy is a fundamental property of the different facets of a crystal that is crucial to the understanding of various phenomena like surface segregation, roughening, catalytic activity, and the crystal's equilibrium shape. Such surface phenomena are especially important at the nanoscale, where the large surface area to volume ratios lead to properties that are significantly differen...

Orientation of (1×1)-surface free energies of crystals

The free energy of a (1×1)-surface, with no relaxation and no adsorption, is calculated using a bond-breaking mode in which the potential energy of the crystal is treated as the sum of the energy of the bonds connecting pair-wise atoms. Based on a purely geometrical model, the number of broken bonds or dangling bonds per atom is calculated on the surface of the crystal when an atomically flat p...

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...

Lower semicontinuity of surface energies