Effects of pressure, nanoalloy size, and nanoalloy mole fraction on melting of Ir-Rh nanoalloys using molecular dynamics simulations

Akbarzadeh, Hamed; Abbaspour, Mohsen

doi:10.1016/j.jallcom.2016.10.133

Cited by 16 publications

(2 citation statements)

References 43 publications

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“…Binary alloys have been dealt with in MD simulations as well. A good example is the paper by Akbarzadeh and Abbaspour 569 where the effect of pressure P, size, and mole fraction on the melting of (Ir−Pt) N clusters with N = 32, 108, and 256 was studied. While for the Ir mole fraction x Ir = 0, 0.1, 0.3, 0.5, 0.7, 0.9, and 1 was taken, the pressure was varied between 0 and 90 kbar, for which the Lindemann ratio ξ, enthalpy change Δ m H, volume change Δ m V, radial distribution function (RDF), and self-diffusion coefficient D were assessed.…”

Section: Equation Of Statementioning

confidence: 99%

Melting Is Well-Known, but Is It Also Well-Understood?

de With

2023

Chem. Rev.

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Contrary to continuous phase transitions, where renormalization group theory provides a general framework, for discontinuous phase transitions such a framework seems to be absent. Although the thermodynamics of the latter type of transitions is wellknown and requires input from two phases, for melting a variety of one-phase theories and models based on solids has been proposed, as a generally accepted theory for liquids is (yet) missing. Each theory or model deals with a specific mechanism using typically one of the various defects (vacancies, interstitials, dislocations, interstitialcies) present in solids. Furthermore, recognizing that surfaces are often present, one distinguishes between mechanical or bulk melting and thermodynamic or surface-mediated melting. After providing the necessary preliminaries, we discuss both types of melting in relation to the various defects. Thereafter we deal with the effect of pressure on the melting process, followed by a discussion along the line of type of materials. Subsequently, some other aspects and approaches are dealt with. An attempt to put melting in perspective concludes this review.

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Section: Equation Of Statementioning

confidence: 99%

Melting Is Well-Known, but Is It Also Well-Understood?

de With

2023

Chem. Rev.

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“…The temperature of the systems was controlled using Nosé–Hoover thermostat with a relaxation time of 0.1 ps. Previous works have also used successfully the same relaxation time for this thermostat . To investigate whether our systems have been achieved the equilibrium and stability, we have drawn the graphs of configurational energy, total energy, and temperature versus the simulation time for the different systems considered in this work and presented in Supporting Information Figures S5–S7.…”

Section: Simulation Detailsmentioning

confidence: 99%

Pt–Co nanocluster in hollow carbon nanospheres

et al. 2018

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Recently, it has been reported that small Pt/Co bimetallic nanoclusters into hollow carbon spheres (HCS) show outstanding catalytic performances in deriving biomass fuels due to the small particle size and the homogeneous alloying. Thus, the knowledge about the thermal evolution and stability of the nanoclusters into the HCS has a great importance. We have simulated the heating process beyond the melting point for the bare and encapsulated Pt/Co clusters into the HCS with the different sizes of 55, 147, and 309. The different thermodynamic and structural properties of the nanoclusters have also been investigated in this work. Our results show that the nanoclusters are more stable into the HCS than the bare clusters. The melting points of the supported clusters are also higher than the unsupported clusters. The confined nanoclusters have also lower excess energy values than the bare clusters which means that the encapsulation of Pt/Co nanoclusters into the HCS is favorable. The structural investigations show that a core-shell structure cannot be observed for the different supported and unsupported clusters and the initial mixed structure of the different nanoclusters remains also at the melting points. To more investigate this claim, the radial chemical distribution function (RCDF) and radial distribution function (RDF) of the bare and encapsulated clusters have also been calculated and discussed. © 2018 Wiley Periodicals, Inc.

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Insight into the melting mechanism of Na19Li36, Na36Li19 and Na54K1 nanoalloys by molecular dynamics simulations

Arianfar

Behnejad

2019

J IRAN CHEM SOC

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Effects of pressure, nanoalloy size, and nanoalloy mole fraction on melting of Ir-Rh nanoalloys using molecular dynamics simulations

Cited by 16 publications

References 43 publications

Melting Is Well-Known, but Is It Also Well-Understood?

Melting Is Well-Known, but Is It Also Well-Understood?

Pt–Co nanocluster in hollow carbon nanospheres

Insight into the melting mechanism of Na19Li36, Na36Li19 and Na54K1 nanoalloys by molecular dynamics simulations

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