Related papers: Models for adatom diffusion on fcc(001) metal surf…
Diffusion models are the standard toolkit for generative modelling of 3D atomic systems. However, for different types of atomic systems -- such as molecules and materials -- the generative processes are usually highly specific to the target…
We have employed the semidiscrete variational generalized Peierls-Nabarro model to study the dislocation core properties of aluminum. The generalized stacking fault energy surfaces entering the model are calculated by using first-principles…
It is shown that quantum effects play determining role in nitrogen adatom diffusion due to several different factors. This could be related to the change of the energy of the quantum states and also due to the redistribution of electrons…
We report on molecular dynamics simulations of the atomic structure and diffusion processes at Al(110)/Si(001) interphase boundary created by simulated vapor deposition of Al(Si) alloy onto Si(001) substrate. An array of parallel misfit…
Anomaly-diffusing energy balance models (AD-EBM) are routinely employed to analyze and emulate the warming response of both observed and simulated Earth systems. We demonstrate a deficiency in common multi-layer as well as…
Functionally graded materials (FGM) eliminate the stress singularity in the interface between two different materials and therefore have a wide range of applications in high temperature environments such as engines, nuclear reactors,…
Nonadiabatic coupling between electrons and molecular motion at metal surfaces leads to energy dissipation and dynamical steering effects during chemical surface dynamics. We present a theoretical approach to the scattering of molecules…
Thermal energy atom scattering at a surface with grazing incidence conditions is an innovative method for investigating dispersive atom-surface interactions with potential application in quantum sensing interferometry. The complete…
We evaluate the performance of four machine learning methods for modeling and predicting FCC solute diffusion barriers. More than 200 FCC solute diffusion barriers from previous density functional theory (DFT) calculations served as our…
The temperature dependence of thermodynamic and mechanical properties of six fcc transition metals (Ni, Cu, Ag, Au, Pt, Rh) and the alloying behavior of Ag-Au and Cu-Ni are studied using molecular dynamics (MD). The structures are described…
The self-diffusion of two-dimensional small Ag islands (containing up to $10$ atoms) on Ag(111) surface has been studied using and self-learning kinetic Monte Carlo [J. Phys.: Condens. Matter 24, 354004 (2012)] simulations. A variety of…
A quantum Markovian activated atom-surface diffusion model with interacting adsorbates is proposed for the intermediate scattering function, which is shown to be complex-valued and factorizable into a classical-like and a quantum-mechanical…
Under strong electric fields, an arc of strong current flowing through plasma can link two metal surfaces even in ultra high vacuum. Despite decades of research, the chain of events leading to vacuum arc breakdowns is hitherto unknown.…
In this paper we use density-functional theory calculations to analyze both the stability and diffusion of Cu adatoms near and on the H-passivated Si(001) surface. Two different Cu sources are considered: depositing Cu from vacuum, and…
Porous materials are widely used for applications in gas storage and separation. The diffusive properties of a variety of gases in porous media can be modeled using molecular dynamics simulations that can be computationally demanding…
The many-body diffusion quantum Monte Carlo (DMC) method with twist-averaged boundary conditions is used to calculate the ground-state equation of state and the energetics of point defects in fcc aluminum using supercells up to 1331 atoms.…
Diffusion models have demonstrated impressive generative capabilities, but their \textit{exposure bias} problem, described as the input mismatch between training and sampling, lacks in-depth exploration. In this paper, we systematically…
We present a generative modeling framework for atomistic systems that combines score-based diffusion for atomic positions with a novel continuous-time discrete diffusion process for atomic types. This approach enables flexible and…
Combining classical electrodynamics and density functional theory (DFT) calculations, we develop a general and rigorous theoretical framework that describes the energetics of metal surfaces under high electric fields. We show that the…
Diffusion models currently dominate the field of data-driven image synthesis with their unparalleled scaling to large datasets. In this paper, we identify and rectify several causes for uneven and ineffective training in the popular ADM…