Related papers: A simple and efficient model for mesoscale solidif…
Solidification governs the microstructure and, therefore, the mechanical response of metal components, yet the atomistic details of nucleation and defect formation are often difficult to determine experimentally. Molecular dynamics can…
The interplay between the diffusion-controlled dynamics of a solidification front and the trajectory of a grain boundary groove at the solid-liquid interface is studied by means of thin-sample directional solidification experiments of a…
Spin foams are models of quantum gravity and therefore quantum space time. A key open issue is to determine the possible continuum phases of these models. Progress on this issue has been prohibited by the complexity of the full…
Computing the grain boundary (GB) counterparts to bulk phase diagrams represents an emerging research direction. Using a classical embrittlement model system Ga-doped Al alloy, this study demonstrates the feasibility of computing…
We present adaptive finite element simulations of dendritic and eutectic solidification in binary and ternary alloys. The computations are based on a recently formulated phase-field model that is especially appropriate for modelling…
Granular materials are heterogenous grains in contact, which are ubiquitous in many scientific and engineering applications such as chemical engineering, fluid mechanics, geomechanics, pharmaceutics, and so on. Granular materials pose a…
Coarse-grained models are a core computational tool in theoretical chemistry and biophysics. A judicious choice of a coarse-grained model can yield physical insight by isolating the essential degrees of freedom that dictate the…
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…
We develop a continuum model for the dynamics of grain boundaries in three dimensions that incorporates the motion and reaction of the constituent dislocations. The continuum model is based on a simple representation of densities of curved…
Grain boundaries often exhibit ordered atomic structures. Increasing amounts of evidence have been provided by transmission electron microscopy and atomistic computer simulations that different stable and metastable grain boundary…
Oblique, low-velocity impacts onto extraterrestrial terrain are an inevitable occurrence during space exploration. We conduct two-dimensional discrete simulations to model such impacts into a bed of triangular grains. Finite element method…
We derive a mesoscopic modeling and simulation technique that is very close to the technique known as dissipative particle dynamics. The model is derived from molecular dynamics by means of a systematic coarse-graining procedure. Thus the…
A phase-field model is developed to simulate intergranular corrosion of ferritic/martensitic steels exposed to liquid lithium. The chromium concentration of the material is used to track the mass transport within the metal and liquid…
Most metallic and ceramic materials are comprised of a space-filling collection of crystalline grains separated by grain boundaries. While this grain structure has been studied for more than a century, there few rigorous results regarding…
Calculations on atomistic scale are necessary for understanding of physical phenomena occurring during advanced processing of liquids, slurries, and nano-ceramics composite materials. This paper describes some new ideas for using the…
A model based on the continuous atomic density function (ADF) approach is applied to predict the atomic structure of grain boundaries (GBs) in iron. Symmetrical [100] and [110] tilt GBs in bcc iron are modeled with the ADF method and…
Multiscale simulations facilitate the efficient exploration of large spatiotemporal scales in chemical and physical systems, yet particle-based simulations become prohibitively expensive at time and length scales beyond the molecular level.…
Dust grains play a major role in many astrophysical contexts. They affect the chemical, magnetic, dynamical, and optical properties of their environment, from galaxies down to the interstellar medium, star-forming regions, and…
Grain growth simulation is crucial for predicting metallic material microstructure evolution during annealing and resulting final mechanical properties, but traditional partial differential equation-based methods are computationally…
Solute trapping is an important phenomenon in rapid solidification of alloys, for which the continuous growth model (CGM) is a popular sharp interface theory. Using matched asymptotic analysis, we show how to quantitatively map the sharp…