1. On reverse Monte Carlo constraints and model reproduction.
- Author
-
Opletal, George, Petersen, Timothy C., Barnard, Amanda S., and Russo, Salvy P.
- Subjects
- *
MONTE Carlo method , *AB initio quantum chemistry methods , *CHEMICAL structure , *COVALENT bonds , *TERNARY alloys - 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 FROM AUTHOR]
- Published
- 2017
- Full Text
- View/download PDF