Output details
13 - Electrical and Electronic Engineering, Metallurgy and Materials
Imperial College London : B - Metallurgy and Materials
A genetic algorithm for predicting the structures of interfaces in multicomponent systems.
Frustrated by the difficulty of predicting grain boundary structures, especially non-stoichiometric ones, we devised this new genetic algorithm. The boundaries described here are rather simple ones, but proved the principle. Probably its most important feature applications, is how it generates an ensemble of structures around the lowest energy one. The `sexual` activity of the atoms, inherent in genetic approaches, evolves them through structures that would be hopeless to find by conventional optimization strategies. It offers a tool for generating the free energy versus temperature. Received a “News and Views” accolade by W. C. Carter in the same issue.
