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Atomic cluster-based networks represent a promising architecture for the realization of neuromorphic computing systems, which may overcome some of the limitations of the current computing paradigm. The formation and breakage of synapses…
While nanoalloys are of paramount scientific and practical interests, the main processes leading to their formation are still poorly understood. Key structural features in the alloy systems, including crystal phase, chemical ordering, and…
Metallic nanowires are known to break into shorter fragments due to the Rayleigh instability mechanism. This process is strongly accelerated at elevated temperatures and can completely hinder the functioning of nanowire-based devices like…
Gold nanoclusters have been the focus of numerous computational studies but an atomistic understanding of their structural and dynamical properties at finite temperature is far from satisfactory. To address this deficiency, we investigate…
The current miniaturization of electronic devices raises many questions about the properties of various materials at nanometre-scales. Recent molecular dynamics computer simulations have shown that small finite nanowires of gold exist as…
The simulation and analysis of the thermal stability of nanoparticles, a stepping stone towards their application in technological devices, require fast and accurate force fields, in conjunction with effective characterisation methods. In…
In this paper, we study nanoparticles with constituent atoms ranging from dozens to hundreds of them. These types of particles display structural and magnetic properties that strongly depend on the number of constituents N. The metal…
We present a study of the elongation and rupture of gold-silver alloy nanowires. Atomistic details of the evolution were derived from time-resolved atomic resolution transmission electron microscopy and molecular dynamics simulations. The…
The thermodynamics and kinetics of crystallization of nanoparticles, as opposed to bulk phases, may be influenced by surface and size effects. We investigate the importance of such factors in the crystallization process of gold, silver, and…
We perform a large-scale statistical analysis (> 2000 independent simulations) of the elongation and rupture of gold nanowires, probing the validity and scope of the recently proposed ductile-to-brittle transition that occurs with…
Molecular dynamics simulation have shown that after initial surface melting, nanowires can melt via two mechanisms: an interface front moves towards the wire centre; the growth of an instability at the interface can cause the solid to…
A kinetic Monte Carlo approach is applied to study physical mechanisms responsible for the breakup of nanowires with the diamond cubic crystal structure into a chain of nanoparticles discovered in preceding experiments on Silicon nanowires.…
Atomic structures of nanomaterials are inherently dynamic, continuously reshaped through interactions with chemical species and external stimuli. Such dynamics are further amplified as the size and dimensionality of nanomaterials are…
A general method to obtain a representation of the structural landscape of nanoparticles in terms of a limited number of variables is proposed. The method is applied to a large dataset of parallel tempering molecular dynamics simulations of…
The formation and rupture of atomic-sized contacts is modelled by means of molecular dynamics simulations. Such nano-contacts are realized in scanning tunnelling microscope and mechanically controlled break junction experiments. These…
A computational approach to determine the equilibrium structures of nanoclusters in the whole temperature range from 0 K to melting is developed. Our approach relies on Parallel Tempering Molecular Dynamics (PTMD) simulations complemented…
A recently developed method of nanoclusters growth in a pulsed plasma is studied by means of molecular dynamics. A model that allows one to consider high-energy charged particles in classical molecular dynamics is suggested, and applied for…
After making a cold weld by pressing two clean metal surfaces together, upon gradually separating the two pieces a metallic nanowire is formed, which progressively thins down to a single atom before contact is lost. In previous experiments…
We have analyzed the expressed manifestation of the anisotropy of surface energy density in the dynamics of ultrathin nanowires, which break up into disjointed clusters when annealed below their melting temperature. The breakup process is…
We consider the surface melting of metal nanowires by solving a phenomenological two-parabola Landau model and by conducting molecular dynamics simulations of nickel and aluminium nanowires. The model suggests that surface melting will…