Related papers: Efficient and quantitative phase field simulations…
Microstructural evolution in structural materials is known to occur in response to mechanical loading and can often accommodate substantial plastic deformation through the coupled motion of grain boundaries (GBs). This can produce desirable…
In this paper I propose a new model for representing the formation energies of multicomponent crystalline alloys as a function of atom types. In the cases when displacements of atoms from their equilibrium positions are not large, the…
We implement an adaptive mesh algorithm for calculating the space and time dependence of the atomic density field during materials processing. Our numerical approach uses the systematic renormalization-group formulation of the phase field…
We present and discuss the development of an unconditionally stable algorithm used to solve the evolution equations of the Phase Field Crystal (PFC) model. This algorithm allows for an arbitrarily large algorithmic time step. As the basis…
Conjugated organic molecules play a central role in a wide range of optoelectronic devices, including organic light-emitting diodes, organic field-effect transistors, and organic solar cells. A major bottleneck in the computational design…
Domains of condensed-phase monolayers of chiral molecules exhibit a variety of interesting nonequilibrium structures when formed via pressurization. To model these domain patterns, we add a complex field describing the tilt degree of…
This paper provides a normalized field product approach for topology optimization to achieve close-to-binary optimal designs. The method employs a parameter-free density measure that implicitly enforces a minimum length scale on the solid…
Molecular sorting is a fundamental process that allows eukaryotic cells to distill and concentrate specific chemical factors in appropriate cell membrane subregions, thus endowing them with different chemical identities and functional…
We introduce a new phase-field formulation of rapid alloy solidification that quantitatively incorporates nonequilibrium effects at the solid-liquid interface over a very wide range of interface velocities. Simulations identify a new…
This paper presents an efficient and quantitative phase-field model for elastically heterogeneous alloys that ensures the two mechanical compatibilities$\unicode{x2014}$static and kinematic, in conjunction with chemical equilibrium within…
A formula of grain growth rate, based on a nonlinear capillarity-driven relation, is derived to predict and interpret realistic growth processes in polycrystalline systems. The derived formula reveals how the growth and stagnation of grains…
We introduce a framework for model reduction of chain models for dissipative particle dynamics (DPD) simulations, where the characteristic size of the chain, pressure, density, and temperature are preserved. The proposed methodology reduces…
In alloy solidification, the transport processes of heat and solute result in morphological instability of the interface, forming different patterns of solidification structure and determining the mechanical properties of components. As the…
We explore the ground-state properties of bosons with dipole-dipole interactions in a one-dimensional optical lattice. Remarkably, a crystallization process happens for strong dipolar interactions. Herein, we provide a detailed…
A methodology is built to model and simulate the dynamics of domain coarsening of a two-phase ternary liquid with an arbitrary phase diagram. High numerical performance is obtained through the use of the phase field-method for interface…
We investigate the formation of polycrystalline structures in a class of particle systems. The atomistic energy is modeled as a sum of particle energies that favor atoms being locally isometric to a reference lattice. The discrete frame…
We consider a model consisting of a self-avoiding polygon occupying a variable density of the sites of a square lattice. A fixed energy is associated with each $90^\circ$-bend of the polygon. We use a grand canonical ensemble, introducing…
We present the results of a quantitative study of the phase behavior of a model polymer chain with side spheres using two independent computer simulation techniques. We find that the mere addition of side spheres results in key…
We develop a simple coarse-grained bead-spring polymer model exhibiting competing crystallization and glass transitions. For quench rates slower than the critical nucleation rate $|\dot{T}|_{crit}$, systems exhibit a first-order…
Anisotropic core-shell model of a nano-grained polycrystal is extended to estimate the effective elastic stiffness of several metals of hexagonal crystal lattice symmetry. In the approach the bulk nanocrystalline material is described as a…