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Showing 1 to 20 of 22 for “"nudged elastic band"”.
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Stress effects on atomistic kinetic transitions
… types. This computational study used the nudged elastic band method to find the activation state for initial and final configurations known a priori, primarily from the kinetic activation relaxation technique. The preliminary work was verified by a commonly studied and well understood …
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Hydrogen migration in monoclinic ZrO₂ and the effects of defects and dopants assessed by first-principles calculations
… elemental diffusion paths are obtained using the nudged elastic band method. Each extended diffusion path can be constructed from these elemental migration steps ...
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Atomistic Study of Grain Boundary Sliding
… Basin Climbing (ABC) in conjunction with Nudged Elastic Band (NEB) and Transition State Theory (TST) to do atomistic calculation. The observations in atomistic calculations, that the sliding rate is lower than the previous atomistic calculations by several orders of magnitude, has given a …
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Electron beam generation and structure of defects in carbon and boron nitride nanotubes
… paths for diffusion have been derived using the nudged elastic band method (NEB) combined with density functional based techniques. We demonstrate that the appearance of extended linear defects under electron irradiation is more favorable than a random distribution of point defects and this is …
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Catalytic Conversion of Carbon-Containing Compounds into Valuable Chemicals and Fuels
… on the Bronsted-Evans-Polanyi principle and the Nudged Elastic Band method. Third, we developed an approach to numerically compute heat capacities and other thermodynamic properties on extended catalytic systems that are comparable in accuracy and precision to methods that have been …
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Accelerated sampling of energy landscapes
… of hybrid eigenvector-following. The doubly-nudged elastic band method was also accelerated using an interface to the potential calculation on GPU. Additionally, a local rigid body framework was adapted for GPU hardware. Tests were performed for eight biomolecules represented using the AMBER …
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Atomistic Modeling of Nanostructures via Molecular Dynamics and Time-Scaling Methods
… developed autonomous basin climbing method, the nudged elastic band method, and kinetic Monte Carlo, to access strain rates ranging from 0.5s-1 to 107s-1. Although grain boundary sliding is the primary mechanism observed in all simulations, at lower strain rate, sliding initiates at significantly …
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Computational framework for metastable materials discovery: integrating kinetics and accurate properties
… atom-to-atom structure mapping and solid-state nudged elastic band. These coherent transformations effectively classify whether a structure will be long-lived. Herein, each of these key steps is performed across the family of group-IV carbides (SiC, GeC, and SnC). A common family of tetrahedral …
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Enhancing the mechanical and chemical integrity of Ag/ZnO-based transparent and conductive thin film coatings: an atomistic modelling study
… in ZnO by elemental doping. First principles nudged elastic band calculations indicate that doping ZnO with desired donors (e.g. Al, Sc, Sn, and Bi) increases the Ag migration barrier along [0001] ZnO. A charge density analysis shows that ionic size and electrostatic effects have a more …
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Hydrogen entry in Zircaloy-4 fuel cladding : an electrochemical study
… Marcus theory was applied to compare the band energies of oxides associated with Zircaloy-4 and the energy levels for proton reduction in PWR conditions. Hydrogen interactions with Cr203 and Fe203, both found in oxidized precipitates, were studied with DFT. Atomic adsorption of hydrogen …
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Molecular Dynamics study of defect evolution mechanisms in material of interests for quantum technologies [Studio di Dinamica Molecolare dei meccanismi di evoluzione dei difetti nei materiali di interesse per le tecnologie quantistiche]
… in buona accordo con i dati riportati. Il metodo Nudged Elastic Band (NEB) è stato utilizzato per valutare le barriere energetiche di migrazione per le vacanze sia di carbonio che di silicio. Nella fase successiva, sono state eseguite simulazioni di impianto ionico basate sulla dinamica …
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Thermodynamics and kinetics of hydrogen storage in magnesium hydride: a theoretical study of catalyst-dopant, defect, and size effects
… and final (possibly magnetic) states, extensive Nudged Elastic Band (NEB) calculations were performed to explore the potential energy surface (desorption enthalpies and kinetic barriers). A moment transition NEB calculation was created whereby each image was initialized to its most stable …
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The photochemical and mechanochemical ring opening of cyclobutene from first principles
… energy pathways directly on the FMPES using the nudged elastic band (NEB) algorithm. Application of an external force can bias the reaction to produce a specific product by reshaping the potential energy surface and effectively blocking off access to other competing pathways. Barrier heights and …
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Modeling Dark- and Light-Induced Crystal Structures and Single-Crystal Optical Absorption Spectra of Ruthenium-Based Complexes that Undergo SO2-Linkage Photoisomerization
… the dark to the light-induced structures via the Nudged Elastic Band (NEB) method; thereby a ‘cause-and-effect’ relationship between photoisomerization and transduction is suggested to be dependent heavily on the intermolecular forces present. Synthetic work has also been carried out in parallel, …
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Polymer Electrolyte Discovery via Rational Design and High Throughput Methods
… scanning calorimetry experiments, along with nudged elastic band calculations, suggest that cation motion in these materials operates via an ion hopping mechanism, which is enabled by the highly dissociative nature of FAST anions. In parallel, we developed a high throughput platform to …
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Exploring chemical reaction complexity : application to hydrogen combustion
… trends. In Chapter 3, we provide results for Nudged Elastic Band method (NEB) to characterize potential energy profiles for the bi- and ter-molecular reactions predicted by ReaxFF. Then, we use state-of-the-art electronic structure calculations to examine accuracy of the ReaxFF predictions for …
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Predicting Transitions in Fischer-Tropsch Reactors
… have been added to ONETEP - free-spin EDFT and nudged elastic band transition-state searching. The former allows ensemble DFT to be performed at non-integer net spin and non-integer charge, and also adds the ability to relax the spin state during a calculation - previously ONETEP was constrained …
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Studio multiscala degli stati elettronici e di spin indotti da difetti di punto in semiconduttori a banda larga e prospettive per le tecnologie quantistiche
… dei difetti di punto nei semiconduttori a larga banda. Li studiamo dapprima da principi primi attraverso l'uso di metodi ab initio basati sulla teoria del funzionale densità, quindi utilizziamo altri mezzi di analisi per trovare possibili applicazioni nel reame della nanoelettronica …
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DFT insight into the oxygen reduction reaction (ORR) on the Pt₃Co(111) surface
… in the present study. The Climbing Image Nudged Elastic Band (CI-NEB) method has been used to locate the transition states and to calculate the activation energies of the different elementary reaction steps. The calculated dissociation reaction activation energies for the Pt₃Co(111) …
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Machine-Learning Assisted Atomic Simulations of Defect Dynamics in Multicomponent Concentrated Alloys
… CSAs makes it impractical to apply the standard nudged elastic band (NEB) method for on-the-fly determination of defect migration barriers at each step. By developing an artificial neural network (ANN) model trained on a dataset of NEB-computed migration barriers, it enables precise, efficient, …
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