Related papers: A simple and efficient model for mesoscale solidif…
We simulate structure in the vicinity of different size nanovoids using a new variant of the Molecular Statics, wherein atomic structure in the vicinity of nanovoids and the parameters that define the displacements of atoms placed in…
Grain size engineering, particularly reducing grain size into the nanocrystalline regime, offers a promising pathway to further improve the strength-to-weight ratio of Al alloys. Unfortunately, the fabrication of nanocrystalline metals…
Grain boundaries are thermodynamically unstable. Hence, their properties should be path-dependent: grain boundaries in nanocrystals prepared using different methods might exhibit different properties. Using molecular dynamics simulations,…
Granular materials -- aggregates of many discrete, disconnected solid particles -- are ubiquitous in natural and industrial settings. Predictive models for their behavior have wide ranging applications, e.g. in defense, mining,…
We investigate the roles of stochastic grain heating in the formation of complex organic molecules (COMs) in cold cores, where COMs have been detected. Two different types of grain-size distributions are used in the chemical models. The…
Tailoring the nanoscale distribution of chemical species at grain boundaries is a powerful method to dramatically influence the properties of polycrystalline materials. However, classical approaches to the problem have tacitly assumed that…
Coarse graining enables the investigation of molecular dynamics for larger systems and at longer timescales than is possible at atomic resolution. However, a coarse graining model must be formulated such that the conclusions we draw from it…
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 used molecular dynamics simulations based on a potential model in analogy to the Tight Binding scheme in the Second Moment Approximation to simulate the effects of aluminum icosahedral grains (dispersoids) on the structure and the…
Microstructures forming during ternary eutectic directional solidification processes have significant influence on the macroscopic mechanical properties of metal alloys. For a realistic simulation, we use the well established…
Phase transformations and crystallographic defects are two essential tools to drive innovations in materials. Bulk materials design via tuning chemical compositions has been systematized using phase diagrams. We show here that the same…
Planar solidification from an undercooled melt has been considered using the phase-field model. The solute and the phase fields have been found in the limit of small impurity concentration. These solutions in the limit of vanishing velocity…
Amorphous grain boundary complexions have been shown to be radiation tolerant interfaces that can also reduce grain boundary embrittlement, marking them as favorable microstructural features. However, the incorporation of these features…
Nanocrystalline materials have been proposed for use in future fusion reactors due to their high grain boundary density that may act as a sink for irradiation-induced defects. We use molecular dynamics to model collision cascades in…
In this letter we describe a method of extending an existing phase field model of polycrystalline solidification from two to three dimensions (3D).
We present a detailed derivation and thin interface analysis of a phase-field model that can accurately simulate microstructural pattern formation for low-speed directional solidification of a dilute binary alloy. This advance with respect…
Modeling solute segregation to grain boundaries at near first-principles accuracy is a daunting task, particularly at finite concentrations and temperatures that require accurate assessments of solute-solute interactions and excess…
A model for phase transitions initiated on grain boundaries is proposed and tested against numerical simulations: this approach based on a grain explicit model (GEM) allows to consider the granular structure, yielding accurate predictions…
For the analysis of systems consisting of small, regular objects, the methods of mathematical morphology applied to images of these systems are well-suited. One of these methods is the use of Voronoi polygons. It was found that the Voronoi…
Cellular or dendritic microstructures that result as a function of additive manufacturing solidification conditions in a Ni-based melt pool are simulated in the present work using three-dimensional phase-field simulations. A macroscopic…