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Two dimensional (2D) classical system of dipole particles confined by a quadratic potential is studied. For clusters of N < 81 particles ground state configurations and appropriate eigenfrequencies and eigenvectors for the normal modes are…
A novel analysis of homogeneous nucleation of dislocations in sheared two-dimensional crystals described by periodized discrete elasticity models is presented. When the crystal is sheared beyond a critical strain $F=F_{c}$, the strained…
In this article, we demonstrate a method for inducing reversible crystal-to-crystal transitions in binary mixtures of soft colloidal particles. Through a controlled decrease of salinity and increasingly dominating electrostatic…
Crucial to gaining control over crystallisation in multicomponent materials or accurately modelling rheological behaviour of magma flows is to understand the mechanisms by which crystal nuclei form. The microscopic nature of such nuclei,…
A coarse-grained computational model is used to investigate the effect of a fluctuating fluid membrane on the dynamics of patchy-particle assembly into virus capsid-like cores. Results from simulations for a broad range of parameters are…
Crystal structures can be viewed as assemblies of space-filling polyhedra, which play a critical role in determining material properties such as ionic conductivity and dielectric constant. However, most conventional crystal structure…
The free energy of a 600-atom Lennard-Jones cluster is calculated as a function of surface and bulk crystallinity in order to study the structural transformations that occur in the core of medium sized clusters. Within the order parameter…
A systematic search for multicomponent crystal structures is carried out for five different ternary systems of nuclei in a polarizable background of electrons, representative of accreted neutron star crusts and some white dwarfs. Candidate…
Finite systems in confining potentials are known to undergo structural transitions similar to phase transitions. However, these systems are inhomogeneous, and their "melting" point may depend on the position in the trap and vary with the…
Ellipsoidal particles confined at liquid interfaces exhibit complex self-assembly behaviour due to quadrupolar capillary interactions induced by meniscus deformation. These interactions cause particles to attract each other in either…
In this research, atomistic molecular dynamics simulations are combined with mesoscopic phase-field computational methods in order to investigate phase-transformation in polycrystalline Aluminum microstructure. In fact, microstructural…
An increasing variety of crystal structures has been observed in soft condensed matter over the past two decades, surpassing most expectations for the diversity of arrangements accessible through classical driving forces. Here, we survey…
Although self-consistent multi-configuration methods have been used for decades to address the description of atomic and molecular many-body systems, only a few trials have been made in the context of nuclear structure. This work aims at…
Over recent years, molecular simulations have provided invaluable insights into the microscopic processes governing the initial stages of crystal nucleation and growth. A key aspect that has been observed in many different systems is the…
Recently many results namely the Fluctuation theorems (FT), have been discovered for systems arbitrarily away from equilibrium. Many of these relations have been experimentally tested. The system under consideration is usually driven out of…
Colloidal particles are often seen as big atoms that can be directly observed in real space. They are therefore playing an increasingly important role as model systems to study processes of interest in condensed matter physics such as…
Solid-solid collapse transition in open framework structures is ubiquitous in nature. The real difficulty in understanding detailed microscopic aspects of such transitions in molecular systems arises from the interplay between different…
We use numerical simulations to understand how random deviations from the ideal spherical shape affect the ability of hard particles to form fcc crystalline structures. Using a system of hard spheres as a reference, we determine the…
A full understanding of polycrystalline materials requires studying the process of nucleation, a thermally activated phase transition that typically occurs at atomistic scales. The numerical modeling of this process is problematic for…
Transformations accompanying shape-instability govern the morphological configuration and distribution of the phases in a microstructure. Owing to the influence of the microstructure on the properties of a material, the stability of…