Equivalent-crystal theory of metal and semiconductor surfaces and defects

Monte Carlo simulation of surface de-alloying of Au/Ni(110)

“…The parameters q and l describe the structure and properties of system [21]. The coupling function is g i = e −a S * i .…”

“…p, α, λ are the screening parameters defined in Ref [21,30]. S(r 1 ) = 0 for nearest neighbors and S(r 2 ) = 1/λ for next nearest neighbors.…”

“…The Construction of the BFS model is based on the concept of Equivalent Crystal Theory (ECT) [21,22], that is, the formation of defects in a perfect crystal equivalent to the changes of lattice constant of a perfect crystal. If the lattice constant of the equilibrium perfect crystal is a 0 , ECT theory requires that there exists an equivalent lattice with lattice constant a = a 0 whose energy is equal to the energy of the deformed lattice ( the crystal after forming defects).…”

Generalization of equivalent crystal theory to include angular dependence

“…Here B is related with the bulk modulus and is known for metals [6,7], and a is the lattice parameter.…”

Cu-Au Alloys Using Monte Carlo Simulations and the BFS Method for Alloys

“…¢i has two components: a strain energy e s, computed with equivalent crystal theory (EC_) [6], that accounts for the actual geometrical distribution of the atoms surrounding atom i, computed as if all its neighbors were of the same atomic species, and a chemical energy e C -e c°, which takes into account the fact that some of the neighbors of atom i may be of a different chemical species. There are some genera] observations regarding the results of the current study.…”