Low-index surface energies, cleavage energies, and surface relaxations for crystalline NiAl from first-principles calculations

Surface energies of AlN allotropes from first principles

In this letter we present first-principles calculations of the surface energies of rock-salt (B1), zinc-blende (B3) and wurtzite (B4) AlN allotropes. Of several low-index facets, the highest energies are obtained for monoatomic surfaces (i.e. of only either Al or N atoms): [Formula: see text] and [Formula: see text]. The difference between Al- and N-terminated surfaces in these cases is less th...

Free energies of binding from large-scale first-principles quantum mechanical calculations: application to ligand hydration energies.

Schemes of increasing sophistication for obtaining free energies of binding have been developed over the years, where configurational sampling is used to include the all-important entropic contributions to the free energies. However, the quality of the results will also depend on the accuracy with which the intermolecular interactions are computed at each molecular configuration. In this contex...

Lower semicontinuity of surface energies

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...

Dislocation core energies and core fields from first principles.

Ab initio calculations in bcc iron show that a 111 screw dislocation induces a short-range dilatation field in addition to the Volterra elastic field. This core field is modeled in anisotropic elastic theory using force dipoles. The elastic modeling thus better reproduces the atom displacements observed in ab initio calculations. Including this core field in the computation of the elastic energ...