Analysis of occupational and displacive disorder using the atomic pair distribution function: a systematic investigation

Details Analysis of occupational and displacive disorder using the atomic pair distribution function: a systematic investigation Analysis of occupational and displacive disorder using the atomic pair distribution function: a systematic investigation

2000-02-24

arxiv.org/abs/cond-mat/0002388v1

Physics

Condensed Matter

Materials Science

8 pages, 8 postscript figures

Scientific paper

Many disordered crystalline materials show chemical short range order and relaxation of neighboring atoms. Local structural information can be obtained by analyzing the atomic pair distribution function (PDF). The viability of reverse Monte Carlo (RMC) simulations to extract quantitative information about chemical ordering as well as displacements is investigated. The method has been applied to simulated PDFs of disordered structures showing chemical disorder alone as well as in combination with displacements.

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