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Analysis of occupational and displacive disorder using the atomic pair distribution function: a systematic investigation
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Thomas Proffen
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September 25, 2009
Many disorderd 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.
Published Online: 2009-9-25
Published in Print: 2000-11-1
© 2015 Oldenbourg Wissenschaftsverlag GmbH, Rosenheimer Str. 145, 81671 München
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