Related papers: Models for adatom diffusion on fcc(001) metal surf…
The rare-event sampling problem has long been the central limiting factor in molecular dynamics (MD), especially in biomolecular simulation. Recently, diffusion models such as BioEmu have emerged as powerful equilibrium samplers that…
Diffusion models, a family of generative models based on deep learning, have become increasingly prominent in cutting-edge machine learning research. With a distinguished performance in generating samples that resemble the observed data,…
The charging of insulating samples degrades the quality and complicates the interpretation of images in scanning electron microscopy and is important in other applications, such as particle detectors. In this paper we analyze this…
The validation of embedded atom models (EAM) for modelling nanoalloys requires to verify both a faithful description of the individual phases and a convincing scheme for the mixed interactions. In this work, we present a systematic…
A model is presented for obtaining the step formation energy for metallic islands on (111) surfaces from Monte Carlo simulations. This model is applied to homo (Cu/Cu(111), Ag/Ag(111)) and heteroepitaxy (Ag/Pt(111)) systems. The embedded…
In our contemporary academic inquiry, we present "Diffusion-C," a foundational methodology to analyze the generative restrictions of Diffusion Models, particularly those akin to GANs, DDPM, and DDIM. By employing input visual data that has…
This study introduces a novel method to investigate in-situ light transport within optically thick ensembles of cold atoms, exploiting the internal structure of alkaline-earth metals. A method for creating an optical excitation at the…
Collisions of atoms and molecules with metal surfaces create electronic excitations in the metal, leading to nonadiabatic energy dissipation, inelastic scattering, and sticking. Mixed quantum-classical molecular dynamics simulation methods,…
This study investigates the torsional mechanical properties of pristine iron (Fe) and carbon-doped iron (FeC) nanowires with [001] orientation through molecular dynamics simulations utilizing the Modified Embedded Atom Method (MEAM)…
Static calculation and preliminary kinetic Monte Carlo simulation studies are undertaken for the nucleation and growth on a model system which follows a Frank-van der Merwe mechanism. In the present case, we consider the deposition of Ag on…
Accurate prediction of physical fields is critical in various engineering applications, including thermal management in electronic systems, airfoil shape optimization in aerospace, and flow field control in hypersonic vehicles. This study…
The paper develops a new integral micromorphic elastic continuum model, which can describe dispersion properties of band-gap metamaterials, i.e., metamaterials that inhibit propagation of waves in a certain frequency range. The enrichment…
Ever since modeling has become a mature part of proton exchange membrane fuel cell (PEMFC) research and development, it has been plagued by significant uncertainty lying in the detailed knowledge of material properties required.…
We use first-principles spin-polarized energy density method (EDM) to calculate the atomic energies in isolated $a_0[100](010)$ edge, $a_0[100](011)$ edge, $\frac{a_0}{2}[\bar1\bar11](1\bar10)$ edge and $\frac{a_0}{2}[111](1\bar10)$…
Many inverse problems are ill-posed and need to be complemented by prior information that restricts the class of admissible models. Bayesian approaches encode this information as prior distributions that impose generic properties on the…
Accurate modeling in the warm dense matter regime is a persistent challenge with the most detailed models such as quantum molecular dynamics and path integral Monte Carlo being immensely computationally expensive. Density functional theory…
Extensive numerical simulation are reported for the structure and dynamics of large clusters on metal(100) surfaces. Different types of perimeter hopping processes makes center-of-mass of the cluster to follow a a random walk trajectory.…
Intracrystalline diffusion is an invaluable tool for estimating timescales of geological events. Diffusion is typically modeled using gradients in chemical potential. However, chemical potential is derived for uniform pressure and…
A multi-scale model is presented for predicting the magnitude and rate of powder blending in a rotating drum blender. The model combines particle diffusion coefficient correlations from the literature with advective flow field information…
Ne atoms with energies up to 3 keV are diffracted under grazing angles of incidence from a LiF(001) surface. For a small momentum component of the incident beam perpendicular to the surface, we observe an increase of the elastic rainbow…