Related papers: Computer simulations of the interface zone structu…
While it is known that alloy components can segregate to grain boundaries (GBs), and that the atomic mobility in GBs greatly exceeds the atomic mobility in the lattice, little is known about the effect of GB segregation on GB diffusion.…
We consider single-file diffusion in an open system with two species $A,B$ of particles. At the boundaries we assume different reservoir densities which drive the system into a non-equilibrium steady state. As a model we use an…
We investigate exciton bound-state formation and crystallization effects in two-dimensional electron-hole bilayers. Performing unbiased path integral Monte Carlo simulations all quantum and Coulomb correlation effects are treated on first…
The phase-field method has become in recent years the method of choice for simulating microstructural pattern formation during solidification. One of its main advantages is that time-dependent three-dimensional simulations become feasible.…
We study the thermodynamics of binary mixtures with the volume fraction of the minority component less than the amount required to form a flat interface and show that the surface tension dominated equilibrium phase of the mixture forms a…
Using molecular dynamic simulations we study a waterlike model confined between two fixed hydrophobic plates. The system is tested for density, diffusion and structural anomalous behavior and compared with the bulk results. Within the range…
We study interfacial behavior of a lamellar (stripe) phase coexisting with a disordered phase. Systematic analytical expansions are obtained for the interfacial profile in the vicinity of a tricritical point. They are characterized by a…
Warm dense matter is a highly energetic phase characterized by strong correlations, thermal effects, and quantum mechanical electrons. Thermal density functional theory is commonly used in simulations of this challenging phase, driving the…
The B-Pt alloy system contains several Pt-rich phases exhibiting complex structures, many with partial site occupation. It also exhibits a deep (nearly 1000 degrees C) eutectic. We evaluate the ab-initio total energies of the crystalline…
We present models of surfaces of crystals in an environment where molecular beam epitaxy (MBE) and related methods of crystal growth like atomic layer epitaxy (ALE) can be performed. Besides detailed models of reconstructed (001) surfaces…
The kinetics of interfaces in alloy solidification pose a classic free boundary problem. This paper introduces an approach that amalgamates the distinctive characteristics of sharp and diffuse interface models. The motion of the diffuse…
The rate of diffusion of a Cu adatom on the Cu(100) surface is calculated using thermodynamic integration within the transition state theory. The results are found to be in excellent agreement with the essentially exact values from…
A complex Al/Cu magnetic pulse welding interface is systematically investigated using experimental characterizations and numerical simulations. A Coupled electromagnetic-mechanical simulation is proposed to compute the impact velocity and…
A two dimensional crystalline layer is found at the surface of the liquid eutectic Au$_{82}$Si$_{18}$ alloy above its melting point $T_M=359 ^{\circ}$C. Underlying this crystalline layer we find a layered structure, 6-7 atomic layers thick.…
We present a thermodynamic theory of plane coherent solid-solid interfaces in multicomponent systems subject to nonhydrostatic mechanical stresses. The interstitial and substitutional chemical components are treated separately using…
We propose a method for describing a phase behavior of a system consisting of particles of two sorts. The interaction of each species is described by interaction potentials containing the repulsive and attractive components. Asymmetry is…
Fundamental interest for 2D electron gas (2DEG) systems has been recently renewed with the advent of 2D materials and their potential high-impact applications in optoelectronics. Here, we investigate a 2DEG created by the electron transfer…
In experimental systems, colloidal particles are virtually always at least somewhat polydisperse, which can have profound effects on their ability to crystallize. Unfortunately, accurately predicting the effects of polydispersity on phase…
Binary fluid mixtures are examples of complex fluids whose microstructure and flow are strongly coupled. For pairs of simple fluids, the microstructure consists of droplets or bicontinuous demixed domains and the physics is controlled by…
A new diffuse interface model for a two-phase flow of two incompressible fluids with different densities is introduced using methods from rational continuum mechanics. The model fulfills local and global dissipation inequalities and is also…