Specifics of thermodynamic description of nanocrystals

Karasevskii, A. I.

doi:10.1140/epjb/e2013-31088-2

Cited by 5 publications

(3 citation statements)

References 38 publications

(66 reference statements)

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“…and s = 1 for properties related to quasi-particles following the Bose–Einstein statistics (e.g., superconductivity or vibration) [ 30 – 32 ]. Karasevskii [ 33 ] started with a different approach based on size dependent quantization of vibrational modes, resulting in an inverse proportionality between thermodynamic quantities and particle size.…”

Section: Reviewmentioning

confidence: 99%

Surface energy of nanoparticles – influence of particle size and structure

Vollath¹,

Fischer²,

Holec³

2018

Beilstein J. Nanotechnol.

170

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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.

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Section: Reviewmentioning

confidence: 99%

Surface energy of nanoparticles – influence of particle size and structure

Vollath¹,

Fischer²,

Holec³

2018

Beilstein J. Nanotechnol.

170

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“…The change of the dimension of a nanomaterial is also the reason for size effects explained mainly due to the quantum mechanical behaviour and dimension quantization. Basically, the quantummechanical explanation relies on the quantization of the phonon energy and anharmonicity of vibrations and atomic interaction around the nanomaterial crystal-lattice sites, which increases with the increase of the temperature and vice versa [20,21]. This approach gives size effects within 0.1% for interatomic distances in intervals from about 1 nm to 10 nm at high temperatures (above the Debye temperature) and disappearing as the temperature becomes lower.…”

Section: Introductionmentioning

confidence: 99%

Concept of Size-Dependent Atomic Interaction Energies for Solid Nanomaterials: Thermodynamic and Diffusion Aspects

Shirinyan¹

2016

Metallofiz. Noveishie Tekhnol.

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Energy-related problems of solid nanoparticles and nanoscale materials concerning their stability and structure are investigated with a specifically targeting on nanocrystalline metallic systems. The new concept based on the atomic hypothesis about the size dependence of nearest atom-atom interaction energy and coordinated actions of atoms is offered. The verification is done for metallic thin films and nanoparticles on the basis of experimental results, theoretical approach, and molecular static simulations. As shown, for nanomaterials, the concepts of size-dependent interatomic interaction energies can be used for description of thermodynamic and kinetic properties.

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“…[12][13][14][15][16][17] Also, many theoretical models proposed for nanosystems predict such a relationship. [18][19][20][21][22][23][24][25] It is commonly accepted that melting starts at the crystal surface. Surface atoms are less coordinated than those in the interior; hence the surface zone exhibits a lower thermal stability (melting temperature) than the bulk.…”

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confidence: 99%