Related papers: A multiscale and multiphysics framework to simulat…
We use a coarse-grained model of DNA-functionalized particles to understand the role of DNA chain length on their self-assembly. We find that the increasing chain length for a given particle size decreases the propensity to form ordered…
Understanding heat transfer characteristics of phase change and enhancing thermal energy transport in nanoscale are of great interest in both theoretical and practical applications. In the present study, we investigated the nanoscale…
Crystalline materials exhibit long-range elastic fields due to the presence of defects, leading to significant domain size effects in atomistic simulations. A rigorous far-field expansion of these long-range fields identifies low-rank…
Using experiments with single particle resolution and computer simulations we study the collective behaviour of multiple vacancies injected into two-dimensional crystals. We find that the defects assemble into linear strings that propagate…
Irradiation of materials in nuclear test reactors and power plants is known to alter the properties of the material. The irradiation event happening at pico- or nanosecond time scales are affecting the evolution and properties of the…
Production rates in long-term predictive radiation damage accumulation models are generally considered independent of the material's microstructure for reactor components. In this study, the effect of pre-existing microstructural elements…
In this study, the crack propagation of the pre-cracked mono-crystal nickel with the voids and inclusions has been investigated by molecular dynamics simulations. Different sizes of voids, inclusions and materials of inclusions are used to…
Understanding how nanostructure and nanomechanics influence physical material properties on the micro- and macroscale is an essential goal in soft condensed matter research. Mechanisms governing fragmentation and chirality inversion of…
The fracture of carbon nanotubes is studied by atomistic simulations. The fracture behavior is found to be almost independent of the separation energy and to depend primarily on the inflection point in the interatomic potential. The rangle…
In this paper, we investigate plasticity in irradiated FeCrAl nanopillars using discrete dislocation dynamics simulations (DDD), with comparisons to transmission electron microscopic (TEM) in situ tensile tests of ion and neutron irradiated…
Recent years have seen a large increase in the number of reported framework materials, including the nowadays-ubiquitous metal-organic frameworks (MOFs). Many of these materials show flexibility and stimuli-responsiveness, i.e. their…
This study investigates radiation damage in three metals in the low temperature and high radiant flux regime using molecular dynamics and a Frenkel pair accumulation method to simulate up to $2.0$ displacements per atom. The metals…
In this paper we use computer simulations to examine point defects in systems of "soft" colloidal particles including Hertzian spheres, and star polymers. We use Monte Carlo simulations to determine the deformation of the different crystals…
Quantum crystals abound in the whole range of solid-state species. Below a certain threshold temperature the physical behavior of rare gases (4He and Ne), molecular solids (H2 and CH4), and some ionic (LiH), covalent (graphite), and…
In this work, we conducted molecular dynamics simulations to study the fracture mechanism of ice crystals in a bulk phase and at ice-ice interfaces at the atomistic scale. We show that there exists a narrow disordered interfacial layer…
The deformation of rocks is associated with microcracks nucleation and propagation, i.e. damage. The accumulation of damage and its spatial localization lead to the creation of a macroscale discontinuity, so-called "fault" in geological…
The failure of heterogeneous materials with microstructures is a complex process of damage nucleation, growth and localisation. This process spans multiple length scales and is challenging to simulate numerically due to its high…
The study of strong electron correlations in transition metal oxides with modern microscopy and diffraction techniques unveiled a fascinating world of nanosize textures in the spin, charge, and crystal structure. Examples range from high…
The study of granular crystals, metamaterials that consist of closely packed arrays of particles that interact elastically, is a vibrant area of research that combines ideas from disciplines such as materials science, nonlinear dynamics,…
Numerical simulations of crystal defects are necessarily restricted to finite computational domains, supplying artificial boundary conditions that emulate the effect of embedding the defect in an effectively infinite crystalline…