title: On reverse Monte Carlo constraints and model reproduction.
abstract: Reverse Monte Carlo (RMC) simulations were performed to investigate the effectiveness of any combination of five experimentally motivated constraints on the reproduction of a test case, a ternary ab initio model. It was found that low energy structures fitting a variety of constraints commonly used in the RMC methodology could still provide an incorrect description of the chemical structural unit populations in multi-elemental systems. It is shown that the use of an elemental bond type constraint is an effective way to avoid this. © 2017 Wiley Periodicals, Inc.
authors.affiliation: Molecular & Materials Modeling, DATA61, CSIRO, Door 34 Goods Shed, Village Street, Docklands, Victoria, 3008, Australia.
authors.forename: George
authors.identifier: 0000-0002-3659-0554
authors.initials: G
authors.lastname: Opletal
authors.affiliation: School of Physics and Astronomy, Monash University, Wellington Road, Clayton, Victoria, 3168, Australia.
authors.forename: Timothy C
authors.initials: TC
authors.lastname: Petersen
authors.affiliation: Molecular & Materials Modeling, DATA61, CSIRO, Door 34 Goods Shed, Village Street, Docklands, Victoria, 3008, Australia.
authors.forename: Amanda S
authors.initials: AS
authors.lastname: Barnard
authors.affiliation: Chemical and Quantum Physics Group, ARC Centre of Excellence in Exciton Science, School of Science, RMIT University, 124 La Trobe Street, Melbourne, Victoria, 3000, Australia.
authors.forename: Salvy P
authors.initials: SP
authors.lastname: Russo
keywords: Reverse Monte Carlo; ab initio; atomistic reconstruction; constraints