Related papers: Unconventional MBE Strategies from Computer Simula…
Molecular beam epitaxy of Ge (111) thin films on epitaxial-Gd2O3/Si(111) substrates is reported, along with a systematic investigation of the evolution of Ge growth, and structural defects in the grown epilayer. While Ge growth begins in…
We consider in this work the convergence of a split-step Euler type scheme (SSM) for the numerical simulation of interacting particle Stochastic Differential Equation (SDE) systems and McKean-Vlasov Stochastic Differential Equations…
Cellular scale decision making is modulated by the dynamics of signalling molecules and their diffusive trajectories from a source to small absorbing sites on the cellular surface. Diffusive capture problems are computationally challenging…
As an introductory lecture to the workshop an overview is given over continuum models for homoepitaxial surface growth using partial differential equations (PDEs). Their {\em heuristic derivation} makes use of inherent symmetries in the…
Methane adsorption and its effect on fluid flow in shale matrix are investigated through multi-scale simulation scheme by using molecular dynamics (MD) and lattice Boltzmann (LB) methods. Equilibrium MD simulations are conducted to study…
Various bias-correction methods such as EXTRA, gradient tracking methods, and exact diffusion have been proposed recently to solve distributed {\em deterministic} optimization problems. These methods employ constant step-sizes and converge…
We present an implicit Split-Step explicit Euler type Method (dubbed SSM) for the simulation of McKean-Vlasov Stochastic Differential Equations (MV-SDEs) with drifts of superlinear growth in space, Lipschitz in measure and non-constant…
This paper investigates in hatching process strategies for additive manufacturing using an electron beam by numerical simulations. The underlying physical model and the corresponding three dimensional thermal free surface lattice Boltzmann…
We study the diffusion-driven kinetics of phase separation of a symmetric binary mixture (AB), confined in a thin-film geometry between two parallel walls. We consider cases where (a) both walls preferentially attract the same component…
Developing tailored semiconductor heterostructures on demand represents a critical capability for addressing the escalating performance demands in electronic and optoelectronic devices. However, traditional fabrication methods remain…
Fragmentation methods such as the many-body expansion (MBE) are a common strategy to model large systems by partitioning energies into a hierarchy of decreasingly significant contributions. The number of fragments required for chemical…
We discuss two important techniques, series expansion and Monte Carlo simulation, for random sequential adsorption study. Random sequential adsorption is an idealization for surface deposition where the time scale of particle relaxation is…
In this article, we present a multispecies reaction-advection-diffusion partial differential equation (PDE) coupled with linear elasticity for modeling tumor growth. The model aims to capture the phenomenological features of glioblastoma…
Materials informatics exploiting machine learning techniques, e.g., Bayesian optimization (BO), has the potential to offer high-throughput optimization of thin-film growth conditions through incremental updates of machine learning models in…
In this paper, we address the performance degradation of efficient diffusion models by introducing Multi-architecturE Multi-Expert diffusion models (MEME). We identify the need for tailored operations at different time-steps in diffusion…
MoTe2 is the least explored material in the Molybdenum-chalcogen family, which crystallizes in thermodynamically stable semiconducting 2H phase at \textless 500 C and 1T' metallic phase at higher temperatures. Molecular beam epitaxy (MBE)…
Self-diffusion coefficients, $D^*$, are routinely estimated from molecular dynamics simulations by fitting a linear model to the observed mean-squared displacements (MSDs) of mobile species. MSDs derived from simulation exhibit statistical…
Structural and kinetic aspects of 2-D irreversible metal deposition under potentiostatic conditions are analyzed by means of dynamic Monte Carlo simulations employing embedded atom potentials for a model system. Three limiting models, all…
We investigate the growth kinetics on vicinal GaAs(001) surfaces by making detailed comparisons between reflection high--energy electron--diffraction specular intensity measured near in--phase diffraction conditions and the surface step…
Diffusion-based generative models use stochastic differential equations (SDEs) and their equivalent ordinary differential equations (ODEs) to establish a smooth connection between a complex data distribution and a tractable prior…