Thermodynamic calculations using reverse Monte Carlo: convergence aspects, sources of error and guidelines for improving accuracy

Agrahari, Gargi; Chatterjee, Abhijit

doi:10.1080/08927022.2022.2072497

Cited by 8 publications

(2 citation statements)

References 21 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The basis for this investigation lies in our previous studies (see the supplementary material of Ref. 16), where it was shown that in the solid solution forming Ag-Au alloy, the entire rdf can be generated from the 1nn pair probability. The second peak of the rdf, the third peak, and so on are related to the first one.…”

Section: Clustermentioning

confidence: 99%

“…Given that a site has an A particle, the probability of finding an A particle at the nth neighbor site is specified. Probabilities involving the A-B and B-B pairs are related to the A-A pair, 14,16 and are not discussed. Suppose it is stated that the first nearest neighbor (1nn) pairs are absent, this conveys a lot about the possible configurations the system can adopt.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

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

Chatterjee

2024

The Journal of Chemical Physics

Self Cite

View full text Add to dashboard Cite

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.

show abstract

Section: Clustermentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%