On reverse Monte Carlo constraints and model reproduction. Issue 17 (10th April 2017)

• Record Type: Journal Article
• Authors: Opletal, George; Petersen, Timothy C.; Barnard, Amanda S.; Russo, Salvy P.
• Is Part Of: Journal of computational chemistry. Volume 38:Issue 17(2017)
• Page Start: 1547
• Page End: 1551
• Publication Date: 2017-04-10
• Subjects: Reverse Monte Carlo -- constraints -- ab initio -- atomistic reconstruction; Chemistry -- Data processing -- Periodicals; 542.85
• DOI: 10.1002/jcc.24799
• Languages: English
• ISSNs: 0192-8651

Abstract

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. Abstract : A systematic study of the model reproduction quality within the Reverse Monte Carlo methodology is tested for a multi‐elemental system using all combinations of five experimentally motivated constraints. While it is shown that numerous constraints are required to adequately reproduce the test structure, the constraint on the elemental bond type fraction in particular is found to be effective at reproducing the chemical structural units within ternary GeAsSe amorphous glass.