title: Design of electroceramic materials using artificial neural networks and multiobjective evolutionary algorithms.
abstract: We describe the computational design of electroceramic materials with optimal permittivity for application as electronic components. Given the difficulty of large-scale manufacture and characterization of these materials, including the theoretical prediction of their materials properties by conventional means, our approach is based on a recently established database containing composition and property information for a wide range of ceramic compounds. The electroceramic materials composition-function relationship is encapsulated by an artificial neural network which is used as one of the objectives in a multiobjective evolutionary algorithm. Evolutionary algorithms are stochastic optimization techniques which we employ to search for optimal materials based on chemical composition. The other objectives optimized include the reliability of the neural network prediction and the overall electrostatic charge of the material. The evolutionary algorithm searches for materials which simultaneously have high relative permittivity, minimum overall charge, and good prediction reliability. We find that we are able to predict a range of new electroceramic materials with varying degrees of reliability. In some cases the materials are similar to those contained in the database; in others, completely new materials are predicted.
authors.affiliation: Centre for Computational Science, Department of Chemistry, University College London, Christopher Ingold Laboratories, 20 Gordon Street, London WC1H 0AJ, UK.
authors.forename: D J
authors.initials: DJ
authors.lastname: Scott
authors.forename: S
authors.initials: S
authors.lastname: Manos
authors.forename: P V
authors.initials: PV
authors.lastname: Coveney