Related papers: Numerical model of solid phase transformations gov…
It has recently been shown that turbulence in the interstellar medium (ISM) can significantly accelerate the growth of dust grains by accretion of molecules, but the turbulent gas-density distribution also plays a crucial role in shaping…
Atomic-scale phase-field modeling formulates the probability densities of atomic vibrations as Gaussian distributions and derives a free energy functional using variational Gaussian theory and interatomic potentials. This framework permits…
We study a class of growth processes in which clusters evolve via exchange of particles. We show that depending on the rate of exchange there are three possibilities: I) Growth: Clusters grow indefinitely; II) Gelation: All mass is…
An extension to a high-order model for the direct isotropic/smectic-A liquid crystalline phase transition was derived to take into account thermal effects including anisotropic thermal diffusion and latent heat of phase-ordering.…
The thermodynamic properties of nuclei are studied in a mean field model using a Skryme interaction. Properties of two component systems are investigated over the complete range of proton fraction from a system of pure neutrons to a system…
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,…
In this work, we have developed a model for irradiation-assisted grain growth in nanocrystalline UO$_2$ using the MARMOT code. We include the impact of irradiation on UO$_2$ grain growth by coupling a phase field grain growth model with a…
Structural aspects of crystal nucleation in undercooled liquids are explored using a nonlinear hydrodynamic theory of crystallization proposed recently [G. I. Toth et al., J. Phys.: Condens. Matter 26, 055001 (2014)], which is based on…
Experimental grain growth observations often deviate from grain growth simulations, revealing that the governing rules for grain boundary motion are not fully understood. A novel deep learning model was developed to capture grain growth…
We present a new model of homogeneous aggregation that contains the essential physical ideas of the classical predecessors, the Becker-Doring and Lifshitz-Slyovoz models. These classical models, which give different predictions, are…
We present a high-fidelity three dimensional computational framework for simulating the bulk mechanical behavior of granular aggregates composed of deformable brittle grains. Departing from classical discrete element methods (DEM), our…
A phase field theory of polycrystalline solidification is presented that is able to describe the nucleation and growth of anisotropic particles with different crystallographic orientation in three dimensions. As opposed with the…
The crystallisation of entangled polymers from their melt is investigated using computer simulation with a coarse-grained model. Using hybrid Monte Carlo simulations enables us to probe the behaviour of long polymer chains. We identify…
An integrated model of grain growth deuterium-exposed tungsten polycrystals, consisting of a two-dimensional vertex dynamics model fitted to atomistic data, has been developed to assess the grain growth kinetics of deuterium-exposed…
In dense molecular clouds collisions between dust grains alter the ISM-dust size distribution. We study this process by inserting the results from detailed numerical simulations of two colliding dust aggregates into a coagulation model that…
We investigate a coupled hyperbolic-parabolic system modeling thermoelastic diffusion (resp. thermo-poroelasticity) in plates, consisting of a fourth-order hyperbolic partial differential equation for plate deflection and two second-order…
A recently developed full field level-set model of continuous dynamic recrystallization is applied to simulate zircaloy-4 recrystallization during hot compression and subsequent heat treatment. The influence of strain rate, final strain and…
The changing thermal conductivity of an irradiated material is among the principal design considerations for any nuclear reactor, but at present few models are capable of predicting these changes starting from an arbitrary atomistic model.…
Atomistic simulations have become a powerful tool in materials research due to the extremely fine spatial and temporal resolution provided by such techniques. In order to understand the fundamental principles which govern material behavior…
Predicting solid-solid phase transitions remains a long-standing challenge in materials science. Solid-solid transformations underpin a wide range of functional properties critical to energy conversion, information storage, and thermal…