A theoretical prediction of the paradoxical surface free energy for FCC metallic nanosolids

Abdul-Hafidh, Esam H.; Aïssa, Brahim

doi:10.1016/j.apsusc.2016.04.102

Cited by 10 publications

(9 citation statements)

References 27 publications

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“…Abdul-Hafidh et al in their study [36] showed that surface free energy is sensitive to the shape, size and structure of the nanosolids. The SFE was found to decrease with size for small spherical NPs, while this trend was completely reversed (to increase) as the shape of the NPs was appreciably deformed from the sphere.…”

Section: Resultsmentioning

confidence: 99%

Molecular dynamic investigation of size-dependent surface energy of icosahedral copper nanoparticles at different temperature

Myasnichenko¹,

Razavi²,

Outokesh³

et al. 2016

LoM

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The study of the surface free energy (SFE) of metal at nanoscale is far from perfection and the obtained results are approach dependent. Despite the extensive investigations, there is still a lack of a complete model for the surface energy of metallic nanoparticles which could be able to consider effects of the particle size and shape. Most studies emphasize the size dependence of the melting characteristics, rather than considering the lattice deformation and the surface energy of nanoclusters. This research aimed at computation of SFE of copper nanoclusters depending on temperature over a wide range of sizes, containing 147 to 10179 atoms. We employed molecular dynamics simulation by using the embedded atom model and tightbinding Cleri-Rosato potential. Calculations were carried out on icosahedral Cu nanocluster with full-closed surface. This is the most stable shape in our range of sizes. Results of two series of computer experiments, made using the two interatomic potentials in LAMMPS program and our own software, were found to be in good accordance between themselfs. It was established that surface free energy decreases with increasing of cluster size, but grows with elevating of the temperature. Distribution of potential energy upon the inner and surface atoms of particles of various sizes has been performed. It was also revealed that for larger nanoclusters SFE is more sensitive to variation of temperature than one in case of small nanoparticles. The obtained result are very relevant for understanding and manipulating the desired properties of copper nanoparticles in industrial applications.Keywords: surface energy, size effect, molecular dynamics, metal nanoparticle. Изучение поверхностной свободной энергии металла на наноуровне ещё далеко от завершения, и различные подходы могут привести к разным результатам. Несмотря на обширные исследования, по-прежнему существует необходимость в полной модели для поверхностной энергии металлических наночастиц, которая будет иметь возможность учитывать эффекты размера и формы частицы. Большинство исследований подчеркивают размерную зависимость характеристик плавления, а не рассматривают деформацию решетки и поверхностную энергию нанокластеров. Настоящее исследование посвящено вычислению свободной поверхностной энергии нанокластеров меди в зависимости от температуры в широком диапазоне размеров, содержащем 147 до 10179 атомов. Мы применили моделирование методом молекулярной динамики с использованием модели погруженного атома и потенциала сильной связи Клери-Розато. Расчеты проводились для икосаэдрических наночастиц меди с замкнутой поверхностью. Это наиболее стабильная форма частицы в нашем диапазоне размеров. Результаты двух серий компьютерных экспериментов, выполненные с использованием двух указанных межатомных потенциалов в программе LAMMPS и собственном ПО, имеют заметное 267 Myasnichenko et al. / Letters on materials 6 (4), 2016 pp. 266-270 согласие между собой. Результаты показали, что свободная поверхностная энергия уменьшается с увеличением размера наночастицы,...

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Section: Resultsmentioning

confidence: 99%

Molecular dynamic investigation of size-dependent surface energy of icosahedral copper nanoparticles at different temperature

Myasnichenko¹,

Razavi²,

Outokesh³

et al. 2016

LoM

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“…For nanorods, the shape factor depends on the aspect ratio 'A', where m = 1.7 for gold with = A 10 and short 19 nm axis [21]. For / NP Ns comprised of N atoms, m can reach a maximum value of / N 1 3 [12].…”

Section: Methodologiesmentioning

confidence: 99%

“…However, our recent work in [12,13,15] predicted a decrease in B as the size decreases for spherical NPs for Pt, Au, Ag and Ni, and for Mo and W. Clearly, up to date B of nanosolids shows inconsistent trends for different materials and needs further studies and investigations. We link these inconsistent results to the shape of the nanosolids and to their surface characteristics.…”

Section: Introductionmentioning

confidence: 93%

“…Some materials have the same bulk modulus at nanoscale as their respective bulk counterpart. Some others illustrate larger B at the nanoscale [1,2,[4][5][6][7][8][9][10][11][12][13][14][15][16][17][18][19][20]. Although several studies on structural and mechanical properties of these materials are discussed in the literature, there is no consensus on the reason behind this anomalous behavior of B.…”

Section: Introductionmentioning

confidence: 99%

“…Based on our recent findings on boron doped diamond (BDD) [19] and other research groups [1,2,4,5], we were motivated to investigate the behavior of B and find out a model that explains the unusual behavior of B. The investigation of B of nanosolids has attracted the interest from experimental point of view [1][2][3][4][5][6][7][8][9][10][11] as well as through theoretical predictions [12][13][14][15]. In diamond and CdSe, B was obtained experimentally through exploring the relation between the relative Raman shift and the applied pressure DP for a particular size of a nanoparticle [5].…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Incompressibility of face-centered cubic structure in Metallic Nanosolids

Abdul-Hafidh¹,

Abdel-Hafiez²

2021

Phys. Scr.

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A simple and general theoretical model has been constructed to study the bulk modulus 'B' of FCC nanoparticles and nanostructures. In order to justify the experimental results of the anomalous behavior of B in nanosolids, this method considers the competing effect of both size and shape of a nanoparticle on B. In this work, the relationship between B and the surface energy has been derived based on the dangling bond energy model. The results show that B depends on size, shape and structure of FCC nanocrystalline solids (nanosolids). Our results show that as the shape changes from spherical to deformed, nanosolids become incompressible and B increases as the size decreases. The obtained theoretical results were compared with the experimental predictions for silver, gold and nickel. A very good agreement between theoretical results and experiments was found for silver and nickel. While in gold, we noticed a deviation from the experiment, which is attributed to extreme deformation of the nanogold.

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Surface free energy and structural transition of tungsten nanosolid

Abdul-Hafidh

2022

J Nanopart Res

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A theoretical prediction of the paradoxical surface free energy for FCC metallic nanosolids

Cited by 10 publications

References 27 publications

Molecular dynamic investigation of size-dependent surface energy of icosahedral copper nanoparticles at different temperature

Molecular dynamic investigation of size-dependent surface energy of icosahedral copper nanoparticles at different temperature

Incompressibility of face-centered cubic structure in Metallic Nanosolids

Surface free energy and structural transition of tungsten nanosolid

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