Molecular dynamics simulation of melting of fcc Lennard-Jones nanoparticles

Sang, Le Van; Hoang, Vo Van; Hằng, Nguyễn Thị Thúy

doi:10.1140/epjd/e2013-30584-9

Cited by 14 publications

(6 citation statements)

References 42 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…For reference, Table S1 includes all melting temperatures obtained from both methods. Previous numerical studies 51,71,[73][74][75] have qualitatively discussed the temperature dependence of the PDDF profile. However, the signature of the PDDF-peak at the bulk lattice distance disappearing when the melting occurs was not previously recognised, nor the correlation between the second-nearest-neighbour PDDF cross-entropy with the caloric or heat capacity curves.…”

Section: Nanoscale Accepted Manuscriptmentioning

confidence: 99%

A universal signature in the melting of metallic nanoparticles

et al. 2021

View full text Add to dashboard Cite

show abstract

Section: Nanoscale Accepted Manuscriptmentioning

confidence: 99%

A universal signature in the melting of metallic nanoparticles

et al. 2021

View full text Add to dashboard Cite

show abstract

“…Compared to continuum thermodynamics, molecular dynamic calculations give a deeper insight into the structure of small particles. A study on structure and melting of a particle with fcc structure composed of 3302 atoms (which is equivalent to a particle diameter D in the range of 6–7 nm; D = 23 atoms times an atomic diameter of 0.288 nm) was performed by Sang et al [ 43 ]. Fig.…”

Section: Reviewmentioning

confidence: 99%

“… Radial profiles of the density for a fcc metal cluster consisting of 3302 atoms versus the particle radius [ 43 ]. One observes the formation of a noncrystalline layer at the surface, which is considered liquid-like in the vicinity of the melting temperature of the particle, T = 0.62· T m ( T m – melting temperature of the bulk material).…”

Section: Reviewmentioning

confidence: 99%

See 1 more Smart Citation

Surface energy of nanoparticles – influence of particle size and structure

Vollath¹,

Fischer²,

Holec³

2018

Beilstein J. Nanotechnol.

170

View full text Add to dashboard Cite

The surface energy, particularly for nanoparticles, is one of the most important quantities in understanding the thermodynamics of particles. Therefore, it is astonishing that there is still great uncertainty about its value. The uncertainty increases if one questions its dependence on particle size. Different approaches, such as classical thermodynamics calculations, molecular dynamics simulations, and ab initio calculations, exist to predict this quantity. Generally, considerations based on classical thermodynamics lead to the prediction of decreasing values of the surface energy with decreasing particle size. This phenomenon is caused by the reduced number of next neighbors of surface atoms with decreasing particle size, a phenomenon that is partly compensated by the reduction of the binding energy between the atoms with decreasing particle size. Furthermore, this compensating effect may be expected by the formation of a disordered or quasi-liquid layer at the surface. The atomistic approach, based either on molecular dynamics simulations or ab initio calculations, generally leads to values with an opposite tendency. However, it is shown that this result is based on an insufficient definition of the particle size. A more realistic definition of the particle size is possible only by a detailed analysis of the electronic structure obtained from initio calculations. Except for minor variations caused by changes in the structure, only a minor dependence of the surface energy on the particle size is found. The main conclusion of this work is that surface energy values for the equivalent bulk materials should be used if detailed data for nanoparticles are not available.

show abstract

“…Clearly, simulation studies on individual nanoparticles also have been conducted. These studies resulted in papers using a generic LJ potential, e.g., refs − ; and papers on metal clusters, e.g., Na, Co, and Cu; on alloys, e.g., Li–Cu and Au–Ag; on inorganics, e.g., GaN; and on organics, e.g., benzene, chlorobenzene, heptane, and naphthalene …”

Section: Thermodynamic or Surface Mediated Meltingmentioning

confidence: 99%

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

de With

2023

Chem. Rev.

View full text Add to dashboard Cite

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.

show abstract

Molecular dynamics simulation of melting of fcc Lennard-Jones nanoparticles

Cited by 14 publications

References 42 publications

A universal signature in the melting of metallic nanoparticles

A universal signature in the melting of metallic nanoparticles

Surface energy of nanoparticles – influence of particle size and structure

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

Contact Info

Product

Resources

About