Extension of the invariant environment refinement technique + reverse Monte Carlo method of structural modelling for interpreting experimental structure factors: the cases of amorphous silicon, phosphorus, and liquid argon

The invariant environment refinement technique, as applied to reverse Monte Carlo modelling invariant environment refinement technique + reverse Monte Carlo (INVERT + RMC); M. J. Cliffe, M. T. Dove, D. A. Drabold, and A. L. Goodwin, Phys. Rev. Lett. 104, 125501 (2010)], is extended so that it is now applicable for interpreting the structure factor (instead of the pair distribution function). The new algorithm, called the local invariance calculation, is presented by the examples of amorphous silicon, phosphorus, and liquid argon. As a measure of the effectiveness of the new algorithm, the ratio of exactly fourfold coordinated Si atoms was larger than obtained previously by the INVERT-RMC scheme.