Emergent ionic conduction in aliovalently-doped fast ion conductors

Bandi, Bharathi; Chatterjee, Abhijit

doi:10.1039/d3ta03896c

Cited by 2 publications

(1 citation statement)

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“…While the applications of MMC are quite widespread, the topic of this paper is the study of configurational disorder in crystalline systems. Solid materials containing two and more components are commonly encountered in fields of catalysis, 2-5 ionic conductors, 6 alloys, 7,8 separations, and many others. 9,10 Although the material has a well-defined crystal structure, it often possesses configurational disorder [see Fig.…”

Section: Introductionmentioning

confidence: 99%

Unraveling the collinearity in short-range order parameters for lattice configurations arising from topological constraints

Chatterjee

2024

The Journal of Chemical Physics

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In multicomponent lattice problems, for example, in alloys and at crystalline surfaces and interfaces, atomic arrangements exhibit spatial correlations that dictate the kinetic and thermodynamic phase behavior. These correlations emerge from interparticle interactions and are frequently reported in terms of the short-range order (SRO) parameter. Expressed usually in terms of pair distributions and other cluster probabilities, the SRO parameter gives the likelihood of finding atoms/molecules of a particular type in the vicinity of other atoms. This study focuses on fundamental constraints involving the SRO parameters that are imposed by the underlying lattice topology. Using a data-driven approach, we uncover the interrelationships between different SRO parameters (e.g., pairs, triplets, and quadruplets) on a lattice. The main finding is that while some SRO parameters are independent, the remaining are collinear, i.e., the latter are dictated by the independent ones through linear relationships. A kinetic and thermodynamic modeling framework based on these constraints is introduced.

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