| 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. |
