Prediction of nanoparticles’ size-dependent melting temperature using mean coordination number concept

Mirjalili, Mostafa; Vahdati-Khaki, Jalil

doi:10.1016/j.jpcs.2008.03.014

Cited by 47 publications

(29 citation statements)

References 28 publications

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“…Nanda et al [4] and Qi and Wang [5] developed another model -liquid drop model -which was based on cohesive energy of particles. Moreover, another approach has been established on the foundation of coordination number [6,7].…”

Section: Introductionmentioning

confidence: 99%

Analytical model based on cohesive energy to indicate the edge and corner effects on melting temperature of metallic nanoparticles

2010

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Section: Introductionmentioning

confidence: 99%

Analytical model based on cohesive energy to indicate the edge and corner effects on melting temperature of metallic nanoparticles

2010

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“…5 For 1T-TaSe 2 , thickness-and temperature-dependent properties have already been reported in the commensurate charge density wave CCDW/PLD state: It is metallic in the bulk structure but insulating in a single-layer, 21,22 and the transition temperature to the commensurate (C)CDW/PLD phase in the bulk structure is 437 K, which is reduced with the decreasing thickness. 23,24 However, no experimental evidence has been given for the formation of the CCDW/PLD state in freestanding monolayer 1T-TaSe 2 at room temperature.…”

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confidence: 99%

Observation of charge density waves in free-standing 1T-TaSe2 monolayers by transmission electron microscopy

Börner

Kinyanjui

Björkman

et al. 2018

Applied Physics Letters

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While bulk 1T-TaSe2 is characterized by a commensurate charge density wave (CCDW) state below 473 K, the stability of the CCDW state in a 1T-TaSe2 monolayer, although theoretically predicted, has not been experimentally confirmed so far. As charge density waves and periodic lattice distortions (PLDs) always come together, we evaluate the PLD in a 1T-TaSe2 monolayer from low-voltage aberration-corrected high-resolution transmission electron microscopy experiments. To prevent fast degradation of 1T-TaSe2 during exposure to the electron-beam, a 1T-TaSe2/graphene heterostructure was prepared. We also perform the image simulations based on atom coordinates obtained using density functional theory calculations. From the agreement between the experimental and simulated images, we confirm the stability of the CCDW/PLD in a monolayer 1T-TaSe2/graphene heterostructure at room temperature in the form of a 13×13 superstructure. At the same time, we find that in comparison to multi-layer structures, the superstructure is less pronounced.

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“…The cluster may be considered as an onion-like structure (non-spherical) formed by several concentric shells around the central site. All the surface site, which may belong to various shells, are defined as crusts, the number of crusts, n, defines the order of the cluster [18,22]. Keeping in mind these facts, a simple theoretical model has been developed to study the melting entropy and enthalpy of nanomaterials with their cluster size.…”

Section: Resultsmentioning

confidence: 99%

“…It is well known that both the cohesive energy and temperature are the parameters to describe the bond strength of the materials and shows the linear relation with each other [20,21], therefore we can write the relation for melting temperature of nanomaterials in terms of surface to volume ratio ( ) (3) We are going to consider the value of ⁄ for cubo-octahedral structure. Clusters with a small number of atoms crystallized in the form of cubo-octahedral structure [18]. Therefore, surface to volume ratio ⁄ for cubo-octahedral structures as a function of cluster order is given as [20] = (4) where is the total number of atoms of nanomaterials and the number of its surface atom is .…”

Section: Theoretical Modelmentioning

confidence: 99%

Analytical Model for the Size Dependent Melting Entropy and Enthalpy of Nanomaterials

2018

IJMTER

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Abstract-A simple, analytical model for the size dependent melting entropy and enthalpy is discussed by considering the cubo-octahedral structure with the change of the cluster size in the low dimension scale. Using the model, melting entropy and enthalpy of Ag, Al, Cu, Au, Ni and Pb nanomaterials are calculated as a function of cluster size. An increase in melting entropy and enthalpy of nanomaterials is observed with their size. The melting entropy and enthalpy of the nanomaterials increases as the cluster size increases because of a growing fraction of the surface atom which have large mean square displacement. This brings the entropy and enthalpy of solid nanomaterial closer to the liquid state entropy and enthalpy, and leads to decrease in melting entropy and enthalpy as nanomaterial size is reduced. A comparison between theoretical prediction with other theoretical model like as Qi's, Jiang's and Guisbiers model with the available experimental and simulation data. Reasonable agreement between the model prediction and the experimental data is found.

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Prediction of nanoparticles’ size-dependent melting temperature using mean coordination number concept

Cited by 47 publications

References 28 publications

Analytical model based on cohesive energy to indicate the edge and corner effects on melting temperature of metallic nanoparticles

Analytical model based on cohesive energy to indicate the edge and corner effects on melting temperature of metallic nanoparticles

Observation of charge density waves in free-standing 1T-TaSe2 monolayers by transmission electron microscopy

Analytical Model for the Size Dependent Melting Entropy and Enthalpy of Nanomaterials

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