Structure Prediction for Multicomponent Materials Using Biminima

D. Schebarchov and D. J. Wales
Phys. Rev. Lett. 113, 156102 – Published 10 October 2014

Abstract

The potential energy surface of a heteroparticle system will contain points that are local minima in both coordinate space and permutation space for the different species. We introduce the term biminima to describe these special points, and we formulate a deterministic scheme for finding them. Our search algorithm generates a converging sequence of particle-identity swaps, each accompanied by a number of local geometry relaxations. For selected binary atomic clusters of size N=NA+NB98, convergence to a biminimum on average takes 3NANB relaxations, and the number of biminima grows with the preference for mixing. The new framework unifies continuous and combinatorial optimization, providing a powerful tool for structure prediction and rational design of multicomponent materials.

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  • Received 6 August 2014

DOI:https://doi.org/10.1103/PhysRevLett.113.156102

© 2014 American Physical Society

Authors & Affiliations

D. Schebarchov* and D. J. Wales

  • University Chemical Laboratories, Lensfield Road, Cambridge CB2 1EW, United Kingdom

  • *Dmitri.Schebarchov@gmail.com
  • dw34@cam.ac.uk

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Issue

Vol. 113, Iss. 15 — 10 October 2014

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