Determination of melting mechanism of Pd24Pt14 nanoalloy by multiple histogram method via molecular dynamics simulations

Oderji, Hassan Yousefi; Ding, Hongbin

doi:10.1016/j.chemphys.2011.07.011

Cited by 21 publications

(17 citation statements)

References 36 publications

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“…The Gupta model and the multiple histogram method have been explained in detail in our previous work 26 We note that the Gupta potential produces lowest-energy structures of AgCu nanoclusters in gas phase 9 that agree well with the magic compositions observed in recent experiments 20 . The Gupta model has been employed to predict the melting temperature of bulk Ag, Cu, Co and Ni materials by Cleri et al 27 , and it has been found that the Gupta model well reproduces the melting temperature of transition metals and alloys.…”

Section: Simulation and Analysis Methodology 21 Simulation Detailssupporting

confidence: 79%

“…In order to overcome this problem, we recently developed a method to discriminate between the diffusive and non-diffusive motions of each atom using the self space-time correlation function (SSTCF) 26 . Although power spectra show the environmental changes for each atom through its instant velocity values, yet the status and the kind of motion for individual atoms may remain unclear to some extent.…”

Section: Velocity Autocorrelation Function and Power Spectrum All Atmentioning

confidence: 99%

“…It is informative to compare this mechanism with the phase transition mechanism of the TO Pd 24 Pt 14 nanoalloy in which the melting occurs after a solid-solid transition from the truncated octahedral to the icosahedral 26 . It is informative to compare this mechanism with the phase transition mechanism of the TO Pd 24 Pt 14 nanoalloy in which the melting occurs after a solid-solid transition from the truncated octahedral to the icosahedral 26 .…”

Section: (C)]mentioning

confidence: 99%

“…The parameters of the Gupta potential model used in this study are from Refs. It should be noted that the A parameter as defined in Ref 26. It should be noted that the A parameter as defined in Ref 26.…”

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System-dependent melting behavior of icosahedral anti-Mackay nanoalloys

et al. 2013

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Anti-Mackay icosahedral clusters of composition Ag 32 M 13 , where M is either Cu,Ni, or Co, have been recently shown to possess special structural stability both by calculations and experiments. These nanoalloys assume a core-shell arrangement, with an icosahedral core of 13 M atoms surrounded by an Ag shell of anti-Mackay structure. In this paper we study the melting of these three nanoalloys, showing that, despite the close similarity of the structures, melting takes place through quite different mechanisms. In particular, we find that Ag 32 Co 13 and Ag 32 Ni 13 present a premelting phenomenon which involves only the shell of the cluster while the core melts at higher temperatures, in agreement with previous calculations. On the contrary, in Ag 32 Cu 13 , melting occurs through stages that involve the shell and the core at the same time. These findings are rationalized in terms of the different features of the energy landscape of these nanoalloys. Our simulations, in which special care has been devoted to avoid non-ergodicity problems, show also that the particles keep their core-shell structures even in the liquid phase, indicating an incomplete miscibility of Ag with Ni, Co or Cu at the nanoscale up to quite high temperatures.We start off our results on investigation into the melting mechanism of anti-Mackay nanoalloys with presenting caloric curves.Since the total potential energy of the cluster is written, within the Gupta model, by a sum of individual atomic energies, it is possible to associate energies to the core and to the shell separately, by summing atomic energies on core and shell atoms 1-33 | 7

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Section: Simulation and Analysis Methodology 21 Simulation Detailssupporting

confidence: 79%

Section: Velocity Autocorrelation Function and Power Spectrum All Atmentioning

confidence: 99%

Section: (C)]mentioning

confidence: 99%

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System-dependent melting behavior of icosahedral anti-Mackay nanoalloys

et al. 2013

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“…In a number of papers, the positive conjoint effects of two or more noble metals on the above mentioned properties have been lucidly explained [14,20,21]. In present days, different compositions of nano-alloys are utilized for advancement of methodologies and characterization techniques [14,20,22].…”

Section: Introductionmentioning

confidence: 99%

A theoretical analysis of bi-metallic (Cu–Ag)n = 1 − 7 nano alloy clusters invoking DFT based descriptors

Ranjan

Dhail

Venigalla

et al. 2015

Materials Science-Poland

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Due to its large scale applications in the real field, the study of bi-metallic nano-alloy clusters is an active field of research. Though a number of experimental reports are available in this domain, a deep theoretical insight is yet to receive. Among several nano-clusters, the compound formed between Cu-Ag has gained a large importance due to its remarkable optical property. Density Functional Theory (DFT) is one of the most popular approaches of quantum mechanics to study the electronic properties of materials. Conceptually, DFT based descriptors have turned to be indispensable tools for analyzing and correlating the experimental properties of compounds. In this venture, we have analyzed the experimental properties of the (Cu-Ag) n = 1 − 7 nano-alloy clusters invoking DFT methodology. A nice correlation has been found between optical properties of the aforesaid nano-clusters with our evaluated theoretical descriptors. The similar agreement between experimental bond length and computed data is also reflected in this analysis. Beside these, the effect of even-odd alternation behavior of nano compounds on the HOMO-LUMO gap is very important in our computation. It is probably the first attempt to establish such type of correlation.

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