Related papers: A simple and efficient model for mesoscale solidif…
Ever since the pioneering study of Spitzer, it has been widely recognized that grains play an important role in the heating and cooling of photo-ionized environments. This includes the diffuse ISM, as well as H II regions, planetary…
Spatially extended cellular and dendritic array structures forming during solidification processes such as casting, welding, or additive manufacturing are generally polycrystalline. Both the array structure within each grain and the larger…
The melting point of a material constitutes a pivotal property with profound implications across various disciplines of science, engineering, and technology. Recent advancements in machine learning potentials have revolutionized the field,…
We develop here a simple yet versatile model for nuclear fragmentation in heavy ion collisions. The model allows us to calculate thermodynamic properties such as phase transitions as well as the distribution of fragments at disassembly. In…
Previous research focused on two different mechanisms of microstructure stabilization in alloys: thermodynamic stabilization by reducing the grain boundary (GB) free energy and kinetic stabilization by suppressing the GB mobility by solute…
We establish, through coarse-grained computation, a connection between traditional, continuum numerical algorithms (initial value problems as well as fixed point algorithms) and atomistic simulations of the Larson model of micelle…
The two most commonly used methods to model the behaviour of granular flows are discrete element and continuum mechanics simulations. These approaches concentrate on the deterministic description of particle or bulk material motion. Unlike…
Mg grain boundary (GB) segregation and GB diffusion can impact the processing and properties of Al-Mg alloys. Yet, Mg GB diffusion in Al has not been measured experimentally or predicted by simulations. We apply atomistic computer…
Macroscopic theories of nucleation such as classical nucleation theory envision that clusters of the bulk stable phase form inside the bulk metastable phase. Molecular dynamics simulations are often used to elucidate nucleation mechanisms,…
The full elasticity tensor for nano-crystalline copper is derived in molecular simulations by performing numerical tests for a set of generated samples of the polycrystalline material. The results are analysed with respect to the anisotropy…
Molecular dynamics simulations provide theoretical insight into the microscopic behavior of materials in condensed phase and, as a predictive tool, enable computational design of new compounds. However, because of the large temporal and…
One of the most informative techniques of studying magnetic fields in molecular clouds is based on the use of starlight polarization and polarized emission arising from aligned dust. How reliable the interpretation of the polarization maps…
In recent years, simulation methods based on the scaling of atomic potential functions, such as quasi-coarse-grained dynamics and coarse-grained dynamics, have shown promising results for modeling crystalline systems at multiple scales.…
With the guidance offered by nonequilibrium statistical thermodynamics, simulation techniques are elevated from brute-force computer experiments to systematic tools for extracting complete, redundancy-free and consistent coarse grained…
Nanocrystalline metals, i.e. metals in which the grain size is in the nanometer range, have a range of technologically interesting properties including increased hardness and yield strength. We present atomic-scale simulations of the…
Nanocrystalline metals, i.e. metals with grain sizes from 5 to 50 nm, display technologically interesting properties, such as dramatically increased hardness, increasing with decreasing grain size. Due to the small grain size, direct…
We propose a highly coarse-grained simulation model for crystalline polymer solids with crystalline lamellar structures. The mechanical properties of a crystalline polymer solid are mainly determined by the crystalline lamellar structures.…
We study a layer of grains atop a plate which oscillates sinusoidally in the direction of gravity, using three-dimensional, time-dependent numerical solutions of continuum equations to Navier-Stokes order as well as hard-sphere molecular…
Nanocrystalline metals contain a large fraction of high-energy grain boundaries, which may be considered as glassy phases. Consequently, with decreasing grain size, a crossover in the deformation behaviour of nanocrystals to that of…
Local high strain in solid rocket motor grains is a primary cause of structural failure. However, traditional numerical simulations are computationally expensive, and existing surrogate models cannot explicitly establish geometric models…