Related papers: Geometry of triple junctions during grain boundary…
We consider the roughening of small angle grain boundaries consisting of arrays of dislocations and found two transitions, corresponding to fluctuations of the dislocations along and perpendicular to the boundaries. The latter contributes…
In living cells, protein-rich condensates can wet the cell membrane and surfaces of membrane-bound organelles. Interestingly, many phase-separating proteins also bind to membranes leading to a molecular layer of bound molecules. Here we…
We extend the Cahn-Landau-de Gennes mean field theory of binary mixtures to understand the wetting thermodynamics of a three phase system, that is in contact with an external surface which prefers one of the phases. We model the system…
We report a first-principles density functional theory study on the role of grain boundary and dislocation loop in H blistering in W. At low temperature, the {\Sugma}3(111) tilt grain boundary, when combined with a vacancy of vanishing…
We look at the wetting of a pure fluid in contact with a charged flat surface. In the bulk, the fluid is a classical van der Waals fluid containing dissociated ions. The presence of wall and ions leads to strong dielectrophoretic and…
This work describes the development of a third-generation charge optimized many-body (COMB3) potential for Al-C and its application to the investigation of aluminum/graphene nanostructures. In particular, the new COMB3 potential was used to…
Grain boundary (GB) migration plays a crucial role in the thermal and mechanical responses of polycrystalline materials, particularly in ultrafine-grained and nano-grained materials exhibiting grain size-dependent properties. This study…
Step junctions are often present in layered materials, i.e. where single-layer regions meet multi-layer regions, yet their effect on thermal transport is not understood to date. Here, we measure heat flow across graphene junctions (GJs)…
The role that grain boundary (GB) structure plays on the plasticity of interfaces with preexisting cracks and on the interface crack dynamics was investigated using MD for both <100> and <110> aluminum STGBs. In simulations with a crack at…
Grain boundary character distributions (GBCD) are routinely measured from bulk microcrystalline samples by electron backscatter diffraction (EBSD) and serial sectioning can be used to reconstruct relative grain boundary energy distributions…
Grain boundaries often exhibit ordered atomic structures. Increasing amounts of evidence have been provided by transmission electron microscopy and atomistic computer simulations that different stable and metastable grain boundary…
Synthetic driving force molecular dynamics simulations were utilized to survey grain boundary mobility in three classes of incoherent {\Sigma}3 twin boundaries: <112>, <110>, and <111> tilt boundaries. These boundaries are faceted on low…
We present an in-depth study of electronic transport in atomic-sized gold contacts using Break-Junction (BJ) techniques under cryogenic and ambient conditions. Our experimental results, supported by classical molecular dynamics (CMD)…
Directed motion of liquid droplets is of considerable importance in various industrial processes. Despite extensive advances in this field of research, our understanding and the ability to control droplet dynamics at high temperature remain…
Spatially uniform electric fields have been used to induce instabilities in liquids and polymers, and to orient and deform ordered phases of block-copolymers. Here we discuss the demixing phase transition occurring in liquid mixtures when…
Simulation studies of the phase diagram of repulsive active Brownian particles in three dimensions reveal that the region of motility-induced phase separation between a high and low density phase is enclosed by a region of gas-crystal phase…
In this work the coupled motion of two different phases of {\Sigma}5(210)[001] grain boundaries were investigated by molecular dynamics simulations of fcc Cu. The effect of interfacial structural phase transitions is shown to have a…
We present a molecular dynamics based method for computing accurately short-range structural forces resulting from the overlap of spatially diffuse solid-liquid interfaces at wetted grain boundaries close to the melting point. The method is…
Symmetry restoration processes during the non-equilibrium stage of ``preheating'' after inflation is studied. It is shown that symmetry restoration is very efficient when the majority of created particles are concentrated at energies much…
Based on the many-body theory of metals in the third order of the perturbation expansion in electron-ion interaction pseudopotential, the potentials of pair and three-ion interactions are calculated in liquid lead, aluminium and beryllium…