Related papers: Efficient and quantitative phase field simulations…
The hybrid particle-field molecular dynamics method is an efficient alternative to standard particle-based coarse grained approaches. In this work, we propose an automated protocol for optimisation of the effective parameters that define…
We simulate dendritic growth in directional solidification in dilute binary alloys using a phase-field model solved with an adaptive-mesh refinement. The spacing of primary branches is examined for a range of thermal gradients and alloy…
Solidification is an important process in many alloy processing routes. The solidified microstructure of alloys is usually made up of dendrites, eutectics or a combination of both. The evolving morphologies are largely determined by the…
How condensed-matter simulations depend on the number of molecules being simulated ($N$) is sometimes itself a valuable piece of information. Liquid crystals provide a case in point. Light scattering and $2d$-IR experiments on…
We use density functional theory to describe the phase behaviors of rigid molecules. The construction of kernel function G(x, P, x, P) is discussed. Excluded-volume potential is calculated for two types of molecules with C_{2v} symmetry.…
We present a phase field theory for binary crystal nucleation. In the one-component limit, quantitative agreement is achieved with computer simulations (Lennard-Jones system) and experiments (ice-water system) using model parameters…
A polycrystalline solid is modelled as an ensemble of random irregular polyhedra filling the entire space occupied by the solid body, leaving no voids or flaws between them. Adjacent grains can slide with a relative velocity proportional to…
Rapid solidification experiments on thin film aluminum samples reveal the presence of lattice orientation gradients within crystallizing grains. To study this phenomenon, a single-component phase-field crystal (PFC) model that captures the…
A molecular understanding of how protein function is related to protein structure will require an ability to understand large conformational changes between multiple states. Unfortunately these states are often separated by high free energy…
We study the phase behaviour of a fluid composed of particles which interact via a pair potential that is repulsive for large inter-particle distances, is attractive at intermediate distances and is strongly repulsive at short distances…
We develop and analyze a two-mode phase-field-crystal model to describe fcc ordering. The model is formulated by coupling two different sets of crystal density waves corresponding to <111> and <200> reciprocal lattice vectors, which are…
Sintering is an important processing step in both ceramics and metals processing. The microstructure resulting from this process determines many materials properties of interest. Hence the accurate prediction of the microstructure,…
The rate of curvature-driven grain growth in polycrystalline materials is well-known to be limited by interface dissipation. We show analytically and by simulations that, for systems forming modulated phases or non-equilibrium patterns with…
In the literature, contradictory results have been published regarding the form of the limiting (long-time) grain size distribution (LGSD) that characterizes the late stage grain coarsening in two-dimensional and quasi-two-dimensional…
Dendrites are one of the most widely observed patterns in nature and occur across a wide spectrum of physical phenomena. In solidification and growth patterns in metals and crystals, the multi-level branching structures of dendrites pose a…
By combining different ideas, a general and efficient protocol to deal with discontinuous phase transitions at low temperatures is proposed. For small $T$'s, it is possible to derive a generic analytic expression for appropriate order…
We present a phase field model of solidification which includes the effects of the crystalline orientation in the solid phase. This model describes grain boundaries as well as solid-liquid boundaries within a unified framework. With an…
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…
Polycrystalline thin films can be unstable with respect to island formation (agglomeration) through grooving where grain boundaries intersect the free surface and/or thin film-substrate interface. We develop a phase-field model to study the…
In this letter we describe a method of extending an existing phase field model of polycrystalline solidification from two to three dimensions (3D).