Short-range order in multicomponent materials

• Published in: Acta crystallographica. Section A, Foundations of crystallography Vol. 68; no. 5; pp. 547 - 560
• Main Authors: Ceguerra, Anna V., Moody, Michael P., Powles, Rebecca C., Petersen, Timothy C., Marceau, Ross K. W., Ringer, Simon P.
• Format: Journal Article
• Language: English
• Published: 5 Abbey Square, Chester, Cheshire CH1 2HU, England International Union of Crystallography 01-09-2012; Wiley Subscription Services, Inc
• Subjects: atom-probe tomography; Automobiles; Automotive components; Automotive engineering; Automotive industry; Computer simulation; Crystal structure; Crystallography; Materials science; Microscopy; Monte Carlo methods; Monte Carlo simulation; Nanostructure; Short range order; short-range order (SRO); solute clustering
• ISSN: 0108-7673; 1600-5724; 2053-2733
• DOI: 10.1107/S0108767312025706

The generalized multicomponent short‐range order (GM‐SRO) parameter has been adapted for the characterization of short‐range order within the highly chemically and spatially resolved three‐dimensional atomistic images provided by the microscopy technique of atom‐probe tomography (APT). It is demonstrated that, despite the experimental limitations of APT, in many cases the GM‐SRO results derived from APT data can provide a highly representative description of the atomic scale chemical arrangement in the original specimen. Further, based upon a target set of the GM‐SRO parameters, measured from APT experiments, a Monte Carlo algorithm was utilized to simulate statistically equivalent atomistic systems which, unlike APT data, are complete and lattice based. The simulations replicate solute structures that are statistically consistent with other correlation measures such as solute cluster distributions, enable more quantitative characterization of nanostructural phenomena in the original specimen and, significantly, can be incorporated directly into other models and simulations.