Related papers: Structural short-range forces between solid-melt i…
The dynamics of spherical particles driven along an interface between two immiscible fluids is investigated asymptotically. Under the assumptions of a pinned three-phase contact line and very different viscosities of the two fluids, a…
Using ab-initio calculations within the framework of Density Functional Theory (DFT), atomic structures and electronic properties of MoS2/HfO2 interface are investigated. The impact of interfacial oxygen concentration on the MoS2/HfO2…
We study the effect of spatial inhomogeneity on the physics of a strongly correlated electron system exhibiting a metallic phase and a Mott insulating phase, represented by the simple Hubbard model. In three dimensions, we consider various…
Several model fluids in contact with planar, spherical, and cylindrical walls are investigated for small number densities within density functional theory. The dependence of the solid-fluid interfacial tension on the curvature of spherical…
Connecting a bulk material's microscopic defects to its macroscopic properties is an age-old problem in materials science. Long-range interactions between dislocations (line defects) are known to play a key role in how materials deform or…
Coherent crystalline interfaces form when a pair of joined crystals share lattice sites. Such interfaces are ubiquitous in materials, minerals, and compounds, with examples including grain boundaries in polycrystals and phase boundaries in…
A multiscale scheme combining molecular dynamics (MD) and microscopic phase-field theory is proposed to study the structural phase transformations in solids with inhomogeneous strain field. The approach calculates strain response based on…
We derive exact density functionals for systems of hard rods with first-neighbor interactions of arbitrary shape but limited range on a one-dimensional lattice. The size of all rods is the same integer unit of the lattice constant. The…
We report three-dimensional particle mechanics static calculations that predict the microstructure evolution during die-compaction of elastic spherical particles up to relative densities close to one. We employ a nonlocal contact…
Strong, long-range interactions present a unique challenge for the theoretical investigation of quantum many-body lattice models, due to the generation of large numbers of competing states at low energy. Here, we investigate a class of…
Exchange interaction strongly influences the long-range behaviour of localised electron orbitals. It violates the oscillation theorem (creates extra nodes) and produces a power-law decay instead of the usual exponential decrease at large…
We consider two-dimensional systems of point particles located on rectangular lattices and interacting via pairwise potentials. The goal of this paper is to investigate the phase transitions (and their nature) at fixed density for the…
A long-standing goal of materials science is to understand, predict and control the evolution of microstructures in crystalline materials. Most microstructure evolution is controlled by interface motion; hence, the establishment of rigorous…
We calculate the effective force mediated by thermally excited capillary waves between spherical or disklike colloids trapped at a fluid interface. This Casimir type interaction is shown to depend sensitively on the boundary conditions…
The effect of self-affine roughness on solid contact is examined with molecular dynamics and continuum calculations. The contact area and normal and lateral stiffnesses rise linearly with the applied load, and the load rises exponentially…
Molecular dynamics simulations are performed to study the [100] and [111] orientations of the crystal-melt interface between an ordered two-component hard sphere with a NaCl structure and its coexisting binary hard-sphere fluid. The…
Using as a starting point conservation of momentum, a multiphase mechanical energy balance equation is derived that accounts for multiple material phases and interfaces present within a moving control volume. This balance is applied to a…
Review of selected fundamental topics on the interaction between phase transformations, fracture, and other structural changes in inelastic materials is presented. It mostly focuses on the concepts developed in the author's group over last…
Elasticity theory provides an accurate description of the long-wavelength vibrational dynamics of homogeneous crystalline solids, and with supplemental boundary conditions on the displacement field can also be applied to abrupt…
The dynamic interaction of complex fluid interfaces is highly sensitive to near-contact interactions occurring at the scale of ten of nanometers. Such interactions are difficult to analyse because they couple self-consistently to the…