Related papers: From wetting to melting along grain boundaries usi…
We present a quantitative comparison between extensive Monte Carlo simulations and self-consistent field calculations on the phase diagram and wetting behavior of a symmetric, binary (AB) polymer blend confined into a film. The flat walls…
Obtaining microscopic structure-property relationships for grain boundaries are challenging because of the complex atomic structures that underlie their behavior. This has led to recent efforts to obtain these relationships with machine…
In this paper, we study boundary-induced phase transitions in a particle non-conserving asymmetric simple exclusion process with open boundaries. Using boundary layer analysis, we show that the key signatures of various bulk phase…
A number of experimental and theoretical findings in age hardening alloys suggest that specific solute elements preferentially segregate to and reduce the energy of the interphase boundary (IB). This segregation mechanism can stabilize the…
We present an explicit finite difference method to simulate the non-ideal multi-phase fluid flow. The local density and the momentum transport are modeled by the Navier-Stokes (N-S) equations and the pressure is computed by the Van der…
Atomistic computer simulations are applied to investigate the atomic structure, thermal stability, and diffusion processes in Al-Si interphase boundaries as a prototype of metal-ceramic interfaces in composite materials. Some of the most…
Understanding hydrogen-grain boundary (GB) interactions is critical to the analysis of hydrogen embrittlement in metals. This work presents a mesoscale fully kinetic model to investigate the effect of GB misorientation on hydrogen diffusion…
This continuum mechanical theory aims at detailing the underlying rational mechanics of dynamic boundary conditions proposed by Fischer, Maass, & Dieterich [1], Goldstein, Miranville, & Schimperna [2], and Knopf, Lam, Liu & Metzger, [3]. As…
Motivated by solid-solid phase transitions in elastic thin films, we perform a Gamma-convergence analysis for a singularly perturbed energy describing second order phase transitions in a domain of vanishing thickness. Under a two-wells…
We investigate theoretically the possibility of a wetting transition induced by geometric roughness of a solid substrate for the case where the flat substrate does not show a wetting layer. Our approach makes use of a novel closed-form…
We apply self consistent field theory to twist grain boundaries of block copolymer melts. The distribution of monomers throughout the grain boundary is obtained as well as the grain boundary free energy per unit area as a function of twist…
The effect of thermal fluctuations near a contact line of a liquid interface partially wetting an impenetrable substrate is studied analytically and numerically. Promoting both the interface profile and the contact line position to random…
We apply the phase field crystal model to study the structure and energy of symmetric tilt grain boundaries of bcc iron in 3D. The parameters for the model are obtained by using a recently developed eight-order fitting scheme [A. Jaatinen…
A continuum grain boundary model is developed that uses experimentally measured grain boundary energy data as a function of misorientation to simulate idealized grain boundary evolution in a 1-D grain array. The model uses a continuum…
We derive a theory that describes homogeneous nucleation of grain boundary (GB) phases. Our analysis takes account of the energy resulting from the GB phase junction, the line defect separating two different GB structures, which is…
An extended theoretical study of interface potentials in adsorbed colloid-polymer mixtures is performed. To describe the colloid-polymer mixture near a hard wall, a simple Cahn-Nakanishi-Fisher free-energy functional is used. The bulk phase…
We present computer simulations of a simple bead-spring model for polymer melts with intramolecular barriers. By systematically tuning the strength of the barriers, we investigate their role on the glass transition. Dynamic observables are…
In the ordered phase of the 3D Ising model, minority spin clusters are surrounded by a boundary of dual plaquettes. As the temperature is raised, these spin clusters become more numerous, and it is found that eventually their boundaries…
Phase field models for two-phase flow with a surfactant soluble in possibly both fluids are derived from balance equations and an energy inequality so that thermodynamic consistency is guaranteed. Via a formal asymptotic analysis, they are…
We construct a diffuse-interface model of two-phase solidification that quantitatively reproduces the classic free boundary problem on solid-liquid interfaces in the thin-interface limit. Convergence tests and comparisons with boundary…