Related papers: Size dependent rearrangements in monometallic clus…
We investigate the effect of the size of nanoparticles on the behaviour of equilibrium polymers (Wormlike micelles) and nanoparticle system. The self-organised structures of nanoparticles in the system show a morphological change from…
It is now possible to create perfect crystal nanowires of many metals. The deformation of such objects requires a good understanding of the processes involved in plasticity at the nanoscale. Isotropic compression of such nanometre scale…
Molecular dynamics simulation is employed to understand the thermodynamic behavior of cuboctahedron (cub) and icosahedron (ico) nanoparticles with 2-20 number of full shells. The original embedded atom method (EAM) was compared to the more…
The melting of metallic nanoparticles is governed by surface pre-melting, a phenomenon traditionally modeled as the isotropic growth of a uniform liquid shell. Challenging this classical view, we report facet-dependent surface pre-melting…
Block copolymers are recognised as a valuable platform for creating nanostructured materials with unique properties. Morphologies formed by block copolymer self-assembly can be transferred into a wide range of inorganic materials, enabling…
The mechanical properties of amorphous solids like metallic glasses can be dramatically changed by adding small concentrations (as low as 0.1\%) of foreign elements. The glass-forming-ability, the ductility, the yield stress and the elastic…
Calculations of elastic and mechanical characteristics of non-crystalline solids are challenging due to high computation cost of $ab$ $initio$ methods and low accuracy of empirical potentials. We propose a computational technique towards…
We present a novel approach for finding and evaluating structural models of small metallic nanoparticles. Rather than fitting a single model with many degrees of freedom, the approach algorithmically builds libraries of nanoparticle…
Crystal plasticity of sub-micron finite volumes is characterized by the flow of emergent dislocation defects, giving rise to size effects in mechanical properties and avalanche phenomena. In this chapter, we present a minimal model for…
Laser hardening of metals occurs under the influence of a shock wave, which changes the distribution and density of one-dimensional defects - dislocations. There is a relationship between the density of dislocations, the grain size and the…
Monte Carlo simulation based on Metropolis algorithm has been used with a great success to analyze the dynamic phase transition properties of a single spherical core-shell nanoparticle system with a spin-3/2 core surrounded by a spin-1…
Quantum devices based on optically addressable spin qubits in diamond are promising platforms for quantum technologies such as quantum sensing and communication. Nano- and microstructuring of the diamond crystal is essential to enhance…
Movement of edge (line) dislocations in FCC steel 310S is shown to depend on the size on nanoscale structures, based on modeling withing molecular dynamics (MD). The effect is attributed to time (and size) dependencies of pressure…
Predicting the behaviour of complex systems is one of the main goals of science. An important example is plastic deformation of micron-scale crystals, a process mediated by collective dynamics of dislocations, manifested as broadly…
Multilevel self-assembly involving small structured groups of nano-particles provides new routes to development of functional materials with a sophisticated architecture. Apart from the inter-particle forces, the geometrical shapes and…
Mechanical deformation of nanopillars displays features that are distinctly different from the bulk behavior of single crystals: Yield strength increases with decreasing size and plastic deformation comes together with strain bursts or/and…
A discrete model describing defects in crystal lattices and having the standard linear anisotropic elasticity as its continuum limit is proposed. The main ingredients entering the model are the elastic stiffness constants of the material…
The performance characteristics of magnetic nanoparticles towards application, e.g. in medicine, imaging, or as sensors, is directly determined by their magnetization relaxation and total magnetic moment. In the commonly assumed picture,…
The plasticity transition at the yield strength of a crystal typically signifies the tendency of dislocation defects towards relatively unrestricted motion. For an isolated dislocation the motion is in the slip plane with velocity…
We present a dynamical model of crystal growth, in which it is possible to reliably achieve asymmetric products, beginning from symmetric initial conditions and growing within an isotropic environment. The asymmetric growth is the result of…