Related papers: Defect formation dynamics during CdTe overlayer gr…
To enhance the reflectivity of X-ray mirrors beyond the critical angle, multilayer coatings are required. Interface imperfections in the multilayer growth process are known to cause non-specular scattering and degrade the mirror optical…
Additive manufacturing (AM) technologies have undergone significant advancements through the integration of cooperative robotics additive manufacturing (C-RAM) platforms. By deploying AM processes on the end effectors of multiple robotic…
Building defect prediction models based on online learning can enhance prediction accuracy. It continuously rebuilds a new prediction model when adding a new data point. However, predicting a module as "non-defective" (i.e., negative…
Machine learning interatomic potentials (MLIPs) have transformed materials discovery by leveraging graph neural networks (GNNs) to predict material properties with near density functional theory (DFT) accuracy. While large-scale pretrained…
An improved version of a recently developed stochastic cluster dynamics (SCD) method {[}Marian, J. and Bulatov, V. V., {\it J. Nucl. Mater.} \textbf{415} (2014) 84-95{]} is introduced as an alternative to rate theory (RT) methods for…
Material properties strongly depend on the nature and concentration of defects. Characterizing these features may require nano- to atomic-scale resolution to establish structure-property relationships. 4D-STEM, a technique where diffraction…
We report on the development of an original mesoscopic lattice model to predict structural, dynamical and capacitive properties of carbon-carbon supercapacitors. The model uses input from molecular simulations, such as free energy profiles…
Molecule generation, especially generating 3D molecular geometries from scratch (i.e., 3D \textit{de novo} generation), has become a fundamental task in drug designs. Existing diffusion-based 3D molecule generation methods could suffer from…
We consider the dynamics of pattern formation in a system of point defects under sustained irradiation within the framework of the rate theory. In our study we generalize the standard approach taking into account a production of defects by…
Atomic vibrations play a critical role in phonon-assisted electron transitions at defects in solids. However, accurate phonon calculations in defect systems are often hindered by the high computational cost of large-supercell…
As feature sizes shrink to the nanometer scale, accurately transferring circuit patterns from photomasks to silicon wafers becomes increasingly challenging. Optical proximity correction (OPC) is widely used to ensure pattern fidelity and…
We calculate bending moduli along the principal directions for thirty-two select atomic monolayers using ab initio Density Functional Theory (DFT). Specifically, considering representative materials from each of Groups IV, V, III-V…
Despite its widespread use in materials science, conventional molecular dynamics (MD) simulations are severely constrained by timescale limitations. To address this shortcoming, we propose an empirical formulation of accelerated MD method,…
We present a new method for simulating crystal growth by energetic beam deposition. The method combines a Kinetic Monte-Carlo simulation for the thermal surface diffusion with a small scale molecular dynamics simulation of every single…
Stochastic simulation results, appropriate for Molecular Beam Epitaxy, involving ballistic deposition and thermally activated Arrhenius diffusion of adatoms are presented for one- and two-dimensional substrates, allowing for overhangs and…
Dynamic mode decomposition (DMD) provides a regression framework for adaptively learning a best-fit linear dynamics model over snapshots of temporal, or spatio-temporal, data. A diversity of regression techniques have been developed for…
Crystal structure prediction (CSP) stands as a powerful tool in materials science, driving the discovery and design of innovative materials. However, existing CSP methods heavily rely on formation enthalpies derived from density functional…
An experimental study was conducted on controlling the growth mode of La0.7Sr0.3MnO3 thin films on SrTiO3 substrates using pulsed laser deposition (PLD) by tuning growth temperature, pressure and laser fluence. Different thin film…
Accurate parameter identification in photovoltaic (PV) models is crucial for performance evaluation but remains challenging due to their nonlinear, multimodal, and high-dimensional nature. Although the Dung Beetle Optimization (DBO)…
Photonic computing using chalcogenide phase-change materials (PCMs) is under active development for energy-efficient artificial intelligence (AI) applications. A key requirement is to enable as many optically programmable levels per device…