On the nature of the structural transitions between anti-Mackay stacking, chiral stacking and their thermal stability in AgCu nanoalloys

Settem, Manoj; Kanjarla, Anand K.

doi:10.1016/j.commatsci.2020.109822

Cited by 8 publications

(6 citation statements)

References 42 publications

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“…Then the energy sharply decreases due to the exchange and surface rearrangement moves accepted at low temperatures. of many optimization studies, [65][66][67][68][69][70][71] but systematic unseeded searches for sizes of few hundred atoms and above are still missing. The Au 300 Cu 100 , Au 200 Cu 200 , and Au 300 Rh 100 systems were studied in Rossi et al [51] by the BH algorithm in which different shape-changing moves and exchange moves were accepted at different temperatures.…”

Section: Resultsmentioning

confidence: 99%

“…The AgCu system is chosen to deal with the optimization of large nanoalloys, containing up to a few thousand atoms, also comparing the outcomes of unseeded and seeded optimizations. AgCu is a widely studied system from the experimental point of view, [ 58–64 ] and, as such, it has been the subject of many optimization studies, [ 65–71 ] but systematic unseeded searches for sizes of few hundred atoms and above are still missing.…”

Section: Resultsmentioning

confidence: 99%

“…[ 70,71 ] Here we extend the size of full global optimization well above 10 3 atoms, with the aim of treating the following issues: i)In the size range up to a few hundred atoms, the best structures of AgCu nanoparticles can be significantly different from those of the pure clusters Ag and Cu of the same size. [ 65,67,68,79 ] Is this fact still true for larger nanoparticles of a few thousand atoms? If yes, this would mean that the bulk‐like behavior is attained at a much larger size in nanoalloys than in the corresponding pure systems. ii)The mixing energy in AgCu nanoalloys of a few hundred atoms is negative for almost all compositions (see the cases of 100 and 200 atoms in ref.…”

Section: Resultsmentioning

confidence: 99%

“…We choose the AgCu system because it has been the subject of several optimization studies from very small sizes to a few hundred atoms, in which both shape and chemical ordering were fully optimized starting from random configurations. [65,[67][68][69][74][75][76][77][78][79] Optimization of chemical ordering alone at a fixed shape has been performed for AgCu nanoparticles of a few thousand atoms. [70,71] Here we extend the size of full global optimization well above 10 3 atoms, with the aim of treating the following issues: i) In the size range up to a few hundred atoms, the best structures of AgCu nanoparticles can be significantly different from those of the pure clusters Ag and Cu of the same size.…”

Section: Optimization Of Larger Nanoparticles: the Case Of Agcumentioning

confidence: 99%

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Optimizing the Shape and Chemical Ordering of Nanoalloys with Specialized Walkers

Rapetti

Roncaglia

Ferrando

2023

Advcd Theory and Sims

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New algorithms for the optimization of alloy nanoparticles (nanoalloys) are presented. The new algorithms are based on the concept of multiple basin‐hopping walkers running in parallel, each with its own specialized task—the flying walker, exploring the energy landscape at high temperatures to sample different geometric structures, and the landing and hiking walkers mainly refining the optimization of chemical ordering at low temperatures. These algorithms are referred to as flying‐landing (FL) and flying‐landing‐hiking (FLH). The algorithms are tested against several benchmarks (AuCu and AuRh clusters of 400 atoms and PtNi clusters of 38 and 55 atoms). In all cases, both FL and FLH are shown to perform very well compared to previous results in the literature. In addition, the algorithms are applied to the optimization of larger AgCu nanoparticles, with sizes up to 4000 atoms, in order to establish the behavior of the mixing energy and to compare full global optimization of shape and chemical ordering with optimization of chemical ordering alone at a fixed shape. In general, the results show that the simultaneous optimization of shape and chemical ordering is necessary in many cases, and that the FLH approach is especially efficient for that purpose.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Optimization Of Larger Nanoparticles: the Case Of Agcumentioning

confidence: 99%

See 2 more Smart Citations

Optimizing the Shape and Chemical Ordering of Nanoalloys with Specialized Walkers

Rapetti

Roncaglia

Ferrando

2023

Advcd Theory and Sims

View full text Add to dashboard Cite

show abstract

“…m = 0, 2, 4,. . ..,200.The global minima were searched for by the BH algorithm, which has proven its efficiency in the optimization of AgCu nanoalloy structures 33,[52][53][54]. For both N = 100 and 200 we provide the results for the regression of the mixing energy, as given in eqn (4), as well as for the clustering of the data sets in different structural families.…”

mentioning

confidence: 99%