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Academic literature on the topic 'Nudged elastic band method'

Author: Grafiati

Published: 4 June 2021

Last updated: 22 June 2024

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Journal articles on the topic "Nudged elastic band method"

1

Kolsbjerg, Esben L., Michael N. Groves, and Bjørk Hammer. "An automated nudged elastic band method." Journal of Chemical Physics 145, no. 9 (September 2, 2016): 094107. http://dx.doi.org/10.1063/1.4961868.

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Sheppard, Daniel, Penghao Xiao, William Chemelewski, Duane D. Johnson, and Graeme Henkelman. "A generalized solid-state nudged elastic band method." Journal of Chemical Physics 136, no. 7 (February 21, 2012): 074103. http://dx.doi.org/10.1063/1.3684549.

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Trygubenko, Semen A., and David J. Wales. "A doubly nudged elastic band method for finding transition states." Journal of Chemical Physics 120, no. 5 (February 2004): 2082–94. http://dx.doi.org/10.1063/1.1636455.

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4

Ghoreishi, Delaram, David S. Cerutti, Zachary Fallon, Carlos Simmerling, and Adrian E. Roitberg. "Fast Implementation of the Nudged Elastic Band Method in AMBER." Journal of Chemical Theory and Computation 15, no. 8 (July 17, 2019): 4699–707. http://dx.doi.org/10.1021/acs.jctc.9b00329.

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Zhang, Yun, and Liu. "Xenon Diffusion Mechanism and Xenon Bubble Nucleation and Growth Behaviors in Molybdenum via Molecular Dynamics Simulations." Materials 12, no. 15 (July 24, 2019): 2354. http://dx.doi.org/10.3390/ma12152354.

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The behaviors of xenon in molybdenum were studied using molecular statics andmolecular dynamics simulations. The diffusion mechanism of xenon atoms was studied combiningmolecular dynamics, nudged elastic band, and temperature-accelerated dynamics methods. Thevacancy-assisted diffusion mechanism was analyzed and the corresponding energy barriers werecalculated. The clustering process of scattered xenon atoms was studied at an elevated temperature.Xenon bubbles were observed to form when the concentration of xenon atoms exceeded a thresholdconcentration value. Meanwhile, the interaction of xenon bubble and vacancies was investigated viathe nudged elastic band method. The results showed that there exists a region around the xenonbubble where the migration energy of vacancy is significantly influenced. This work provides usefulinsights towards a better understanding of the behaviors of xenon in molybdenum.

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Sobie, Cameron, Laurent Capolungo, David L. McDowell, and Enrique Martinez. "Scale transition using dislocation dynamics and the nudged elastic band method." Journal of the Mechanics and Physics of Solids 105 (August 2017): 161–78. http://dx.doi.org/10.1016/j.jmps.2017.05.004.

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7

Chu, Jhih-Wei, Bernhardt L. Trout, and Bernard R. Brooks. "A super-linear minimization scheme for the nudged elastic band method." Journal of Chemical Physics 119, no. 24 (December 22, 2003): 12708–17. http://dx.doi.org/10.1063/1.1627754.

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8

Cha, Kewen, Shuang Wang, and Shengxiang Xia. "The nudged elastic band method for effective natural image patches analysis." AIP Advances 10, no. 4 (April 1, 2020): 045104. http://dx.doi.org/10.1063/1.5141451.

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9

Ghasemi, Arman, Penghao Xiao, and Wei Gao. "Nudged elastic band method for solid-solid transition under finite deformation." Journal of Chemical Physics 151, no. 5 (August 7, 2019): 054110. http://dx.doi.org/10.1063/1.5113716.

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10

Wang, Dianhui, Yang Wu, Zhenzhen Wan, Feng Wang, Zhongmin Wang, Chaohao Hu, Xiaotian Wang, and Huaiying Zhou. "Effects of Mo alloying on stability and diffusion of hydrogen in the Nb16H phase: a first-principles investigation." RSC Advances 9, no. 34 (2019): 19495–500. http://dx.doi.org/10.1039/c9ra03401c.

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First-principles calculations and climbing-image nudged elastic band method were used to investigate the effects of Mo alloying on the structural stability, mechanical properties, and hydrogen-diffusion behavior of Nb.

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Dissertations / Theses on the topic "Nudged elastic band method"

1

Cheerkapally, Raghavender P. "Surface-induced structural transformations in titanium nanowires." University of Cincinnati / OhioLINK, 2013. http://rave.ohiolink.edu/etdc/view?acc_num=ucin1384869599.

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Costa, Davide. "Modelling the thermal ageing evolution of Fe-Cr alloys using a lattice kinetic Monte Carlo approach based on DFT calculations." Thesis, Lille 1, 2012. http://www.theses.fr/2012LIL10037/document.

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Cette thèse aborde l'étude du vieillissement thermique du système Fe-Cr. Nous avons étudié le mécanisme de diffusion de la lacune dans le cadre de la théorie de la fonctionnelle de la densité (Density Functional Theory - DFT) et examiné la capacité d'un potentiel empirique de la classe EAM (Embedded Atom Method) à reproduire les résultats DFT. Nous avons montré que l'énergie de migration de la lacune dépend fortement de l'environnement atomique du point de col où les interactions chrome-chrome et chrome-lacune déterminent en partie l’énergie de point de col. Nous avons proposé trois approches pour la paramétrisation d'un modèle Monte Carlo Cinétique (MCC) atomique : l’une entièrement basée sur le potentiel EAM, les autres partiellement basées sur nos calculs DFT. Les simulations par MCC du vieillissement thermique des alliages Fe-20% at. Cr et Fe-25% at. Cr à 773 K montrent la formation de précipités riches en chrome dont la croissance avec le temps suit une loi de puissance avec un exposant 1/3, en accord avec la théorie de Lifshitz-Slyozov-Wagner. La paramétrisation des simulations par MCC entièrement basée sur le potentiel EAM prédit une taille moyenne des précipités supérieure à celle observée expérimentalement, alors que cette dernière est sous-estimée par les paramétrisations partiellement basées sur nos calculs DFT. Ce désaccord semble avoir une origine cinétique plutôt que thermodynamique. La composition de la phase riche en chrome varie au cours de la séparation de phase, indiquant ainsi que la démixtion se produit par nucléation non-classique ou par décomposition spinodale. Des précipités interconnectés sont plus susceptibles de se former dans le système Fe-25% at. Cr plutôt que dans l’alliage Fe-20% at. Cr suggérant ainsi que, lorsque la concentration en soluté augmente, le mécanisme de démixtion se rapproche de la décomposition spinodale
In this thesis, we address the study of the microstrucutre evolution of the Fe-Cr system under thermal ageing. The vacancy diffusion mechanism was investigated in the framework of the density functional theory (DFT) and the capability of a recently developed embedded atom method (EAM) empirical cohesive model to reproduce the DFT results was examined. We have shown that the vacancy migration energy strongly depends on the saddle point atomic environment where the chromium-chromium and the chromium-vacancy interactions partially determine the saddle point energy. We proposed three approaches for the parameterisation of an atomistic kinetic Monte Carlo (AKMC) model: one fully based on the EAM potential, the others partially based on our DFT calculations. The AKMC simulations of the thermal ageing of the Fe-20 at.%Cr and Fe-25 at.%Cr alloys at 773 K show the formation of chromium-rich precipitates whose growth with time follows a power law with exponent 1/3. This is consistent with the Lifshitz-Slyozov-Wagner theory of coarsening. The AKMC parameterisation fully based on the EAM potential predicts a mean precipitate size higher than the experimentally observed one, whereas the parameterisations partially based on our DFT calculations underestimate it. This disagreement seems to have a kinetic rather than thermodynamic origin. The composition of the precipitating phase varies during the phase separation thus indicating that the unmixing is driven by either a non-classical nucleation or a spinodal decomposition. Interconnected precipitates are more likely to form in the Fe-25 at.%Cr alloy than in the Fe-20 at.%Cr thus suggesting that, as the solute concentration increases, the spinodal decomposition is more likely to occur

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Narayanan, Sankar. "Atomistic and multiscale modeling of plasticity in irradiated metals." Diss., Georgia Institute of Technology, 2014. http://hdl.handle.net/1853/53004.

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Irradiation induces a high concentration of defects in the structural materials of nuclear reactors, which are typically of body-centered cubic Iron (BCC Fe) and its alloys. The primary effect of irradiation is hardening which is caused by the blocking of dislocations with defects and defect clusters like point defects, self-interstitial loops, and voids. The dislocation-defect interactions are atomistic in nature due to the very small length and time scales involved, i.e., of the order of nanometers and picoseconds. To predict the effect of dislocation-defect interactions on the macroscopic mechanical and plastic behavior of the material, it is critically important to develop robust coupling schemes by which accurate atomic level physics of the rate-limiting kinetic processes can be informed into a coarse-grained model such as crystal plasticity. In this thesis we will develop an atomistically informed constitutive model. Relevant atomistic processes are identified from molecular dynamics simulations. The respective unit process studies are conducted using atomistic reaction pathway sampling methods like Nudged Elastic Band method. Stress-dependent activation energies and activation volumes are computed for various rate-liming unit processes like thermally activated dislocation motion via kinkpair nucleation, dislocation pinning due to self interstitial atom, etc. Constitutive laws are developed based on transition state theory, that informs the atomistically determined activation parameters into a coarse-grained crystal plasticity model. The macroscopic deformation behavior predicted by the crystal plasticity model is validated with experimental results and the characteristic features explained in the light of atomistic knowledge of the constituting kinetics. We also investigate on unique irradiation induced defects such as stacking fault tetrahedra, that are formed under non-irradiated condition. This thesis also includes our work on materials with internal interfaces that can resist irradiation induced damage. Overall, the research presented in this thesis involves the implementation and development of novel computational paradigm that encompasses computational approaches of various length and time scales towards robust predictions of the mechanical behavior of irradiated materials.

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4

Senanayake, Nishan M. "Exploring Heusler Alloys as Catalysts for Ammonia Dissociation." Bowling Green State University / OhioLINK, 2016. http://rave.ohiolink.edu/etdc/view?acc_num=bgsu1467314800.

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Barthel, Robert. "Growth of unsaturated, cyclic, and polycyclic aromatic hydrocarbons: Reactions under the conditions of the interstellar medium." Doctoral thesis, Saechsische Landesbibliothek- Staats- und Universitaetsbibliothek Dresden, 2009. http://nbn-resolving.de/urn:nbn:de:bsz:14-ds-1238024025498-21465.

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Hydrocarbons, in particular polycyclic aromatic hydrocarbons (PAHs), have been long discussed to be carriers of interstellar infrared (IR) emission and ultraviolet (UV) absorption features. Yet, their origin in dense phases of the interstellar medium (ISM), such as molecular clouds, remains unclear. In this work, growth mechanisms based on ion-molecule reactions between cationic PAHs/hydrocarbons and methyne (CH) were investigated. The reaction type and the precursor were derived and selected from known chemical and physical properties of the ISM. These chemical reactions were characterised by calculating branching ratios (based on cross sections) and capture rate coefficients, minimum reaction paths, reaction enthalpies, thermal equilibrium constants, and microcanonic isomerisation and radiative deactivation rate coefficients. In order to cope with the variety of reaction parameters, a hierarchic workflow scheme was set up. First, the reaction potential energy surface was sampled by molecular dynamics simulations. Then, minimum energy paths of the most probable reaction channels were investigated. Finally, molecular and kinetic properties of stationary points were calculated. The quantum chemical level of theory was increased at each step from DFTB (tight-binding density-functional), to DFT, and finally to post-Hartree-Fock methods. Results on CH based hydrocarbon growth showed the transition from non-cyclic hydrocarbons to cyclic and aromatic structures and from cyclic to polycyclic aromatic hydrocarbons. Additionally, the reactive collisions between hydrocarbons and CH were found to produce sufficient energy for isomerisation and fragmentation processes even at ultra low temperatures. In all, the results indicate that methyne might be a proper precursor for the formation of large interstellar PAHs
Kohlenwasserstoffe, insbesondere polyzyklische Kohlenwasserstoffe (engl. PAHs), werden seit einigen Jahren als Mitverursacher interstellar IR-Emissions- und UV-Absorptionsbanden angesehen und diskutiert. Dabei ist die Herkunft dieser Moleküle in den dichten Phasen des interstellaren Mediums (ISM) aber noch nicht aufgeklärt. In dieser Arbeit wurden daher die Bildungsmechanismen, welche auf Ion-Molekül-Reaktionen zwischen kationischen PAHs und Kohlenwasserstoffen und dem Molekül CH beruhen, untersucht. Sowohl der Reaktionstyp als auch der Präkursor wurden anhand von bekannten physikalischen und chemischen Eigenschaften des ISM abgeleitet und ausgewählt. Die Analyse der chemischen Reaktionen basierte auf Berechnungen zur Produktzusammensetzung und Einfangsratenkoeffizienten (welche wiederum aus berechneten Reaktionsquerschnitten hervorgingen) Minimumenergiepfade (MEP), Reaktionsenthalpien, thermische Gleichgewichtskonstanten und mikrokanonische Isomerisierungs- und Strahlungsdeaktivierungs-Ratenkoeffizienten. Um der Vielzahl an Reaktionsparameter gerecht zu werden, wurden die Berechnungsmethoden entsprechend eines hierarischen Fließschemas kombiniert. Hierzu wurden zuerst durch Molekulardynamik-Simulationen die Reaktionspotentialenergieflächen abgerastert. Auf der nächsten Stufe wurden statistisch bedeutsame Reaktionskanäle bezüglich ihrer Minimumenergiepfade untersucht. Den Abschluss bildete die Berechnung molekularer und kinetischer Charakteristika stationärer Punkte auf einem MEP. Entsprechend dieses Schemas wurde die quantenchemische Genauigkeit auf jeder Stufe von approximativer DFT über DFT zu post-Hartree-Fock verändert. Die Ergebnisse des CH-basierten Kohlenwasserstoffwachstums zeigten einen Übergang von nichtzyklischen zu zyklischen and aromatischen Strukturen, sowie von zyklischen zu polyzyklischen Kohlenwasserstoffen. Außerdem zeigte sich, dass reaktive Kollisionen zwischen Kohlenwasserstoffen und CH auch bei Tiefsttemperaturen immer ausreichend Energie für Isomerisierungs- und Fragmentationsprozesse liefert. Die Ergebnisse dieser Arbeit lassen den Schluss zu, dass CH ein geeigneter Präkursor für die Bildung großer interstellarer PAH ist

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6

Barthel, Robert. "Growth of unsaturated, cyclic, and polycyclic aromatic hydrocarbons: Reactions under the conditions of the interstellar medium." Doctoral thesis, Technische Universität Dresden, 2008. https://tud.qucosa.de/id/qucosa%3A23589.

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Hydrocarbons, in particular polycyclic aromatic hydrocarbons (PAHs), have been long discussed to be carriers of interstellar infrared (IR) emission and ultraviolet (UV) absorption features. Yet, their origin in dense phases of the interstellar medium (ISM), such as molecular clouds, remains unclear. In this work, growth mechanisms based on ion-molecule reactions between cationic PAHs/hydrocarbons and methyne (CH) were investigated. The reaction type and the precursor were derived and selected from known chemical and physical properties of the ISM. These chemical reactions were characterised by calculating branching ratios (based on cross sections) and capture rate coefficients, minimum reaction paths, reaction enthalpies, thermal equilibrium constants, and microcanonic isomerisation and radiative deactivation rate coefficients. In order to cope with the variety of reaction parameters, a hierarchic workflow scheme was set up. First, the reaction potential energy surface was sampled by molecular dynamics simulations. Then, minimum energy paths of the most probable reaction channels were investigated. Finally, molecular and kinetic properties of stationary points were calculated. The quantum chemical level of theory was increased at each step from DFTB (tight-binding density-functional), to DFT, and finally to post-Hartree-Fock methods. Results on CH based hydrocarbon growth showed the transition from non-cyclic hydrocarbons to cyclic and aromatic structures and from cyclic to polycyclic aromatic hydrocarbons. Additionally, the reactive collisions between hydrocarbons and CH were found to produce sufficient energy for isomerisation and fragmentation processes even at ultra low temperatures. In all, the results indicate that methyne might be a proper precursor for the formation of large interstellar PAHs.
Kohlenwasserstoffe, insbesondere polyzyklische Kohlenwasserstoffe (engl. PAHs), werden seit einigen Jahren als Mitverursacher interstellar IR-Emissions- und UV-Absorptionsbanden angesehen und diskutiert. Dabei ist die Herkunft dieser Moleküle in den dichten Phasen des interstellaren Mediums (ISM) aber noch nicht aufgeklärt. In dieser Arbeit wurden daher die Bildungsmechanismen, welche auf Ion-Molekül-Reaktionen zwischen kationischen PAHs und Kohlenwasserstoffen und dem Molekül CH beruhen, untersucht. Sowohl der Reaktionstyp als auch der Präkursor wurden anhand von bekannten physikalischen und chemischen Eigenschaften des ISM abgeleitet und ausgewählt. Die Analyse der chemischen Reaktionen basierte auf Berechnungen zur Produktzusammensetzung und Einfangsratenkoeffizienten (welche wiederum aus berechneten Reaktionsquerschnitten hervorgingen) Minimumenergiepfade (MEP), Reaktionsenthalpien, thermische Gleichgewichtskonstanten und mikrokanonische Isomerisierungs- und Strahlungsdeaktivierungs-Ratenkoeffizienten. Um der Vielzahl an Reaktionsparameter gerecht zu werden, wurden die Berechnungsmethoden entsprechend eines hierarischen Fließschemas kombiniert. Hierzu wurden zuerst durch Molekulardynamik-Simulationen die Reaktionspotentialenergieflächen abgerastert. Auf der nächsten Stufe wurden statistisch bedeutsame Reaktionskanäle bezüglich ihrer Minimumenergiepfade untersucht. Den Abschluss bildete die Berechnung molekularer und kinetischer Charakteristika stationärer Punkte auf einem MEP. Entsprechend dieses Schemas wurde die quantenchemische Genauigkeit auf jeder Stufe von approximativer DFT über DFT zu post-Hartree-Fock verändert. Die Ergebnisse des CH-basierten Kohlenwasserstoffwachstums zeigten einen Übergang von nichtzyklischen zu zyklischen and aromatischen Strukturen, sowie von zyklischen zu polyzyklischen Kohlenwasserstoffen. Außerdem zeigte sich, dass reaktive Kollisionen zwischen Kohlenwasserstoffen und CH auch bei Tiefsttemperaturen immer ausreichend Energie für Isomerisierungs- und Fragmentationsprozesse liefert. Die Ergebnisse dieser Arbeit lassen den Schluss zu, dass CH ein geeigneter Präkursor für die Bildung großer interstellarer PAH ist.

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7

Mantell, Rosemary Genevieve. "Accelerated sampling of energy landscapes." Thesis, University of Cambridge, 2017. https://www.repository.cam.ac.uk/handle/1810/267990.

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In this project, various computational energy landscape methods were accelerated using graphics processing units (GPUs). Basin-hopping global optimisation was treated using a version of the limited-memory BFGS algorithm adapted for CUDA, in combination with GPU-acceleration of the potential calculation. The Lennard-Jones potential was implemented using CUDA, and an interface to the GPU-accelerated AMBER potential was constructed. These results were then extended to form the basis of a GPU-accelerated version 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 potential, ranging in size from 81 to 22\,811 atoms, and the effects of minimiser history size and local rigidification on the overall efficiency were analysed. Improvements relative to CPU performance of up to two orders of magnitude were obtained for the largest systems. These methods have been successfully applied to both biological systems and atomic clusters. An existing interface between a code for free energy basin-hopping and the SuiteSparse package for sparse Cholesky factorisation was refined, validated and tested. Tests were performed for both Lennard-Jones clusters and selected biomolecules represented using the AMBER potential. Significant acceleration of the vibrational frequency calculations was achieved, with negligible loss of accuracy, relative to the standard diagonalisation procedure. For the larger systems, exploiting sparsity reduces the computational cost by factors of 10 to 30. The acceleration of these computational energy landscape methods opens up the possibility of investigating much larger and more complex systems than previously accessible. A wide array of new applications are now computationally feasible.

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8

Costa, Davide. "Modelling the thermal ageing evolution of Fe-Cr alloys using a lattice kinetic Monte Carlo approach based on DFT calculations." Electronic Thesis or Diss., Lille 1, 2012. http://www.theses.fr/2012LIL10037.

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Cette thèse aborde l'étude du vieillissement thermique du système Fe-Cr. Nous avons étudié le mécanisme de diffusion de la lacune dans le cadre de la théorie de la fonctionnelle de la densité (Density Functional Theory - DFT) et examiné la capacité d'un potentiel empirique de la classe EAM (Embedded Atom Method) à reproduire les résultats DFT. Nous avons montré que l'énergie de migration de la lacune dépend fortement de l'environnement atomique du point de col où les interactions chrome-chrome et chrome-lacune déterminent en partie l’énergie de point de col. Nous avons proposé trois approches pour la paramétrisation d'un modèle Monte Carlo Cinétique (MCC) atomique : l’une entièrement basée sur le potentiel EAM, les autres partiellement basées sur nos calculs DFT. Les simulations par MCC du vieillissement thermique des alliages Fe-20% at. Cr et Fe-25% at. Cr à 773 K montrent la formation de précipités riches en chrome dont la croissance avec le temps suit une loi de puissance avec un exposant 1/3, en accord avec la théorie de Lifshitz-Slyozov-Wagner. La paramétrisation des simulations par MCC entièrement basée sur le potentiel EAM prédit une taille moyenne des précipités supérieure à celle observée expérimentalement, alors que cette dernière est sous-estimée par les paramétrisations partiellement basées sur nos calculs DFT. Ce désaccord semble avoir une origine cinétique plutôt que thermodynamique. La composition de la phase riche en chrome varie au cours de la séparation de phase, indiquant ainsi que la démixtion se produit par nucléation non-classique ou par décomposition spinodale. Des précipités interconnectés sont plus susceptibles de se former dans le système Fe-25% at. Cr plutôt que dans l’alliage Fe-20% at. Cr suggérant ainsi que, lorsque la concentration en soluté augmente, le mécanisme de démixtion se rapproche de la décomposition spinodale
In this thesis, we address the study of the microstrucutre evolution of the Fe-Cr system under thermal ageing. The vacancy diffusion mechanism was investigated in the framework of the density functional theory (DFT) and the capability of a recently developed embedded atom method (EAM) empirical cohesive model to reproduce the DFT results was examined. We have shown that the vacancy migration energy strongly depends on the saddle point atomic environment where the chromium-chromium and the chromium-vacancy interactions partially determine the saddle point energy. We proposed three approaches for the parameterisation of an atomistic kinetic Monte Carlo (AKMC) model: one fully based on the EAM potential, the others partially based on our DFT calculations. The AKMC simulations of the thermal ageing of the Fe-20 at.%Cr and Fe-25 at.%Cr alloys at 773 K show the formation of chromium-rich precipitates whose growth with time follows a power law with exponent 1/3. This is consistent with the Lifshitz-Slyozov-Wagner theory of coarsening. The AKMC parameterisation fully based on the EAM potential predicts a mean precipitate size higher than the experimentally observed one, whereas the parameterisations partially based on our DFT calculations underestimate it. This disagreement seems to have a kinetic rather than thermodynamic origin. The composition of the precipitating phase varies during the phase separation thus indicating that the unmixing is driven by either a non-classical nucleation or a spinodal decomposition. Interconnected precipitates are more likely to form in the Fe-25 at.%Cr alloy than in the Fe-20 at.%Cr thus suggesting that, as the solute concentration increases, the spinodal decomposition is more likely to occur

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9

Banerjee, Sourav. "Elastic Wave Propagation in Corrugated Wave Guides." Diss., Tucson, Arizona : University of Arizona, 2005. http://etd.library.arizona.edu/etd/GetFileServlet?file=file:///data1/pdf/etd/azu%5Fetd%5F1182%5F1%5Fm.pdf&type=application/pdf.

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Meier, Matthias. "Influence de la liaison chimique sur la structure des surfaces d'alliages métalliques complexes." Thesis, Université de Lorraine, 2015. http://www.theses.fr/2015LORR0257/document.

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Un alliage métallique complexe est un intermétallique dont la maille est constituée d'un nombre important d'atomes et dont la structure peut être souvent décrite comme un empilement de motifs d'atomes reliés par des liaisons de type covalent. Al5Co2 est l'un de ces composés et est un catalyseur potentiel pour la semi-hydrogénation d'acétylène. L'influence de la structure tridimensionnelle sur les surfaces bidimensionnelles et donc la réactivité est étudiée. Pour se faire, le système massif est analysé en utilisant la DFT afin d'éclaircir ses propriétés thermodynamiques, électroniques et vibrationnelles. Les valeurs calculées, expérimentales et celles de la littérature sont en bon accord. La structure des surfaces de bas indice, (001), (100) et (2-10) est étudiée. Une combinaison de techniques d'analyse de surface sous ultra-vide - LEED, STM - et de DFT est utilisée pour les déterminations structurales. Les résultats indiquent que: (i) la structure des surfaces dépend des conditions de préparation, comme la température de recuit, (ii) la structure des surfaces peut être interprétée comme étant constituée de motifs tronqués où certaines liaisons de type covalent sont brisées. Les sites et les énergies d'adsorption des molécules impliquées dans la réaction de semi-hydrogénation sont calculés pour les trois surfaces. Pour les sites favorables, des distances spécifiques entre atomes d'hydrogène adsorbés et atomes de Co de surface et de sous-surface peuvent être observées. Les atomes de Co de sous-surface ont un caractère donneur d'électrons, stabilisant les atomes adsorbés en surface. En se basant sur des calculs NEB, de possibles chemins réactionnels sur la surface (2-10) sont proposés. L'activité calculée est similaire à celle obtenue pour la surface d'Al13Co4, qui est considérée comme un bon catalyseur. La sélectivité - la compétition entre la désorption d'éthylène et son hydrogénation en éthyle - est discutée
A complex metallic alloy is an intermetallic with a large unit cell and whose structure can often be seen as a stacking of motifs of strongly covalent-like bonded atoms. Al5Co2 is such a compound and is a potential catalyst for the semi-hydrogenation of acetylene. The influence of the 3-dimensional structure on 2-dimensional surfaces is investigated. Therefore, the bulk system is analysed using DFT to gain insight in the thermodynamic, electronic and vibrational properties. Good agreements between calculated results, experimental ones and results found in the literature are obtained. The low index (001), (100) and (2-10) surfaces are investigated. A combination of surface analysis techniques under ultra high vacuum - LEED, STM - and DFT calculations is used for the structural investigations. The results show that: (i) the surface structure depends on the preparation conditions, such as the annealing temperature, (ii) the surface structure can be interpreted as truncated motif parts, where the covalent-like bonds are broken. Adsorption sites and energies of molecules involved in the semi-hydrogenation reaction are calculated for all three surfaces. For favourable adsorption sites, specific distances of adsorbed H atoms with Co surface and subsurface atoms are observed. These Co subsurface atoms have an electron donor character, stabilising the adsorbed atoms at the surface. Based on NEB calculations, possible reaction paths on the (2-10) surface are proposed. The calculated activity is similar to the one obtained for the Al13Co4 surface, which is considered a good catalyst. The selectivity - the competition between desorption of ethylene and its further hydrogenation - is discussed

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Book chapters on the topic "Nudged elastic band method"

1

Zhu, Ting, Ju Li, and Sidney Yip. "Atomistic Reaction Pathway Sampling: The Nudged Elastic Band Method and Nanomechanics Applications." In Nano and Cell Mechanics, 311–38. Chichester, UK: John Wiley & Sons, Ltd, 2012. http://dx.doi.org/10.1002/9781118482568.ch12.

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2

Giri, Deepesh, Christopher Barrett, and Haitham El Kadiri. "Measurement of Twin Formation Energy Barriers Using Nudged Elastic Band Molecular Statics." In Magnesium Technology 2018, 231–36. Cham: Springer International Publishing, 2018. http://dx.doi.org/10.1007/978-3-319-72332-7_36.

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Kafesaki, M., M. M. Sigalas, and N. Garcia. "The Finite Difference Time Domain Method for the Study of Two-Dimensional Acoustic and Elastic Band Gap Materials." In Photonic Crystals and Light Localization in the 21st Century, 69–82. Dordrecht: Springer Netherlands, 2001. http://dx.doi.org/10.1007/978-94-010-0738-2_5.

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"NEB (Nudged Elastic Band)." In Encyclopedia of Biophysics, 1706. Berlin, Heidelberg: Springer Berlin Heidelberg, 2013. http://dx.doi.org/10.1007/978-3-642-16712-6_100655.

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Kandasamy, Sekar, Krishnakumar E., Mahendrakan K., and Malathi M. "Antennas for Narrow Band IoT Appliances and Applications." In Antenna Design for Narrowband IoT, 222–36. IGI Global, 2022. http://dx.doi.org/10.4018/978-1-7998-9315-8.ch017.

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Radio frequency identification (RFID) antennas are used for wireless communication and in real-world applications. Now the internet of things (IoT) and automation have opened the doors to accomplish improved efficiency and productivity. Ultra-high frequency (UHF) RFID antenna is a kind of auto-identification method that recognizes, discovers, validates, and engrosses with other IoT devices to competently accomplish one or more tasks. UHF RFID antennas are one of the important termination components that are installed throughout plants, easing automation. These antennas are principally cast off in engineering atmospheres that necessitate enormous strength to grip impact, shock, vibration, and thermal shocks deprived of trading-off the RF performance. This chapter evaluates and deliberates numerous algorithms and methodologies meant to provide more elastic and well-organized traditions of analyzing RFID antennae.

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Tripathi, Sudhanshu, Rekha Agarwal, Rashmi Vashisth, and Devraj Singh. "Diameter Dependent Ultrasonic Investigation of SiC Nanowires." In Advances in Computer and Electrical Engineering, 71–100. IGI Global, 2021. http://dx.doi.org/10.4018/978-1-7998-6467-7.ch004.

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Despite various methods available theoretically and experimentally for material characterization, the ultrasonic characterization method has proven as one of important method because of its non-destructive evaluation (NDE) technique. This chapter explores the ultrasonic characterization of wide band gap semiconducting material SiC at nanoscale. In the present chapter, diameter dependent nonlinear elastic properties (second and third order elastic constants), thermophysical properties, and ultrasonic properties of single crystalline SiC-nanowires have been computed using Lennard-Jones potentials in the high temperature regime. The size dependent mechanical and ultrasonic properties of the SiC-nanowires and their mechanical stability has also been estimated using the higher order elastic constants of the material. The correlation between size dependent ultrasonic attenuation and thermophysical properties have been established for the SiC-nanowires. Obtained results are discussed in correlation with available theoretical/experimental results for application in nanodevices.

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Bentarki, Houda, Abdelkader Makhoute, and Tőkési Karoly. "Signatures of the Mode Symmetries in Sapphire PhoXonic Cavities." In Advances in Systems Analysis, Software Engineering, and High Performance Computing, 108–17. IGI Global, 2023. http://dx.doi.org/10.4018/979-8-3693-0497-6.ch007.

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The acousto-optic couplings mechanisms are investigated theoretically in photonic and phononic crystals with simultaneous band gaps. The authors have focused on the acousto-optic couplings inside a phoXonic cavity by taking into account two coupling mechanisms, the photo elastic effect and effect of movement of the interfaces. They discuss the symmetry of modes to distinguish those that don't interfere in an efficient way. They calculate the modulation of the frequency of the photonic mode during a period of acoustic oscillations with a finite element method (FE) (COMSOL®Multiphysics). The two mechanisms presented in the numerical calculations produce additive or subtractive effects in total acousto-optical coupling while depending on whether they are in phase or out of phase.

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Chimenti, Dale, Stanislav Rokhlin, and Peter Nagy. "Waves in Periodically Layered Composites." In Physical Ultrasonics of Composites. Oxford University Press, 2011. http://dx.doi.org/10.1093/oso/9780195079609.003.0011.

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Composite materials, unless they are quite thin, often include periodic layering, where laminated plates composed of alternating uniaxial plies in two or more directions result in more evenly distributed in-plane stiffness. The oriented plies can generally be reduced to a unit cell geometry which repeats throughout the laminate and is composed of sublayers each having highly directional in-plane stiffness, but identical out-of-plane properties. As the transverse isotropy of a uniaxial fibrous ply derives from the geometry of the two-phase material, composite laminates of these plies will have microscopic elastic stiffness tensors which change only in the plane of the laminate, as we saw in Chapter 1. The elastic properties normal to the laminate surface remain unchanged from ply to ply. In this chapter we take up the subject of waves in periodically layered plates. Unusual guided wave dispersion effects have been observed experimentally in periodically layered plates. Shull et al. found, for guided waves polarized in the vertical plane in plates of alternating aluminum and aramid–epoxy composites, that dispersion never scales with the frequency–thickness product, as it would in homogeneous isotropic, or layered transversely isotropic, plates. Instead, grouping of the mode curves has been observed. In an attempt to understand this behavior in terms of periodic layering, Auld et al. have analyzed the simpler case of SH wave propagation in periodically layered plates and have demonstrated that these observed phenomena can be attributed to the pass band and stop band structure caused by the periodic layering. In this section, we will show that Floquet modes play a critical role in the behavior of guided waves in plates that are periodically layered. To analyze the problem, we apply an extension of the stiffness matrix method of the previous chapter. Floquet modes, which are the characteristic modes for the infinite periodically layered medium, can be thought of as the analogy—in a periodically layered medium—to the quasilongitudinal and quasishear modes for the infinite homogeneous medium. On the topic of infinite periodic media, many calculations, both approximate and exact, have been performed to model elastic wave propagation in this important class of structures.

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Conference papers on the topic "Nudged elastic band method"

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Popov, Anton I., Igor Y. Popov, Yu A. Baloshin, D. M. Kobylenko, and M. G. Dudin. "Modeling of vertebral system by the nudged elastic band method." In INTERNATIONAL CONFERENCE OF NUMERICAL ANALYSIS AND APPLIED MATHEMATICS (ICNAAM 2017). Author(s), 2018. http://dx.doi.org/10.1063/1.5043790.

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JÓNSSON, HANNES, GREG MILLS, and KARSTEN W. JACOBSEN. "Nudged elastic band method for finding minimum energy paths of transitions." In Proceedings of the International School of Physics. WORLD SCIENTIFIC, 1998. http://dx.doi.org/10.1142/9789812839664_0016.

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Pavlishin, Kirill, Karine Abgaryan, and Andrey Zhuravlev. "APPLICATION OF MACHINE-TRAINED POTENTIALS TO RESEARCH INTO STRUCTURAL PROPERTIES OF OXIDE SYSTEMS." In Mathematical modeling in materials science of electronic component. LCC MAKS Press, 2023. http://dx.doi.org/10.29003/m3594.mmmsec-2023/88-92.

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. In this paper, the structural properties of hafnium oxide (HfO2) in its orthorhombic, monoclinic and tetragonal phases are investigated using machine learning potentials (MLP) in combination with the nudged elastic band (NEB) method. HfO2 is a promising material for electronic devices, in particular memristors, due to its high dielectric constant and compatibility with complementary metal-oxide-semiconductor (CMOS) technology. The paper compares three different MLPs (NNP, SNAP, qSNAP) and selects qSNAP as the most effective model for predicting energies and forces. Using NEB in conjunction with machine-trained potentials, the energy profile and the trajectory of the transition between two stable positions of HfO2 in the orthorhombic phase are calculated, which allows us to get an idea of its stability and wear resistance. The results obtained provide valuable information for the design of electronic components, especially memristors, and can lead to improved performance, reliability and energy efficiency of devices.

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Poe, Brent T., and Maria Grazia Perna. "Nudged Elastic Band Calculations of the Hydrogarnet Defect in Forsterite." In Goldschmidt2020. Geochemical Society, 2020. http://dx.doi.org/10.46427/gold2020.2098.

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Liu, Chaojie, and Yang Liu. "Robot planning and control method based on improved time elastic band algorithm." In 2023 4th International Conference on Computer Engineering and Application (ICCEA). IEEE, 2023. http://dx.doi.org/10.1109/iccea58433.2023.10135320.

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Xu, Wei, Haiwu Rong, and Tong Fang. "Visco-Elastic Systems Under Narrow-Band Excitation." In ASME 2001 International Design Engineering Technical Conferences and Computers and Information in Engineering Conference. American Society of Mechanical Engineers, 2001. http://dx.doi.org/10.1115/detc2001/vib-21654.

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Abstract The study of the response of nonlinear systems to narrow-band random excitation is importance. For example, the excitation of secondary system would be a narrow-band random process if the primary system could be modeled as a single -degree-of-freedom system with light damping subject to borad-band excitation. In the theory of nonlinear random vibration, most results obtained so far are attributed to the response of nonlinear oscillators to borad-band random excitation. In comparison, results on the effect of narrow-band excitation on non-linear oscillators are quite limited. Furthermore, some results in this area are disputable. For linear viscoelastic systems under both additive and multiplicative borad-band excitation excitations, Ariaratnam studied the stochastic stability of the system by using the method of stochastic averaging. Cai, Lin and Xu determined the condition for asymptotic sample stability of the system by using an improved stochastic averging procedure. In this paper, the response of visco-elastic systems to combined deterministic harmonic and random excitation is investigated. The method of harmonic balance and the method of stochastic averaging are used to determine the response of the system. Theoretical analyses and numerical simulations show that when the intensity of the random excitation increase, the steady state solution may change form a limit cycle to a diffused limit cycle. Under some conditions the system may have two steady state solutions and jumps may exist.

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Liu, Xiao-jian, and You-hua Fan. "MLS meshless method for elastic wave band structures calculation of one dimensional phononic crystal." In 2011 Symposium on Piezoelectricity, Acoustic Waves, and Device Applications (SPAWDA 2011). IEEE, 2011. http://dx.doi.org/10.1109/spawda.2011.6167262.

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Yongzhe, Zhang, Benjamin Ma, and Chan Kit Wai. "A Practical Study of Time-Elastic-Band Planning Method for Driverless Vehicle for Auto-parking." In 2018 International Conference on Intelligent Autonomous Systems (ICoIAS). IEEE, 2018. http://dx.doi.org/10.1109/icoias.2018.8494025.

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Xi, Zhimin. "An Enhanced Timed Elastic Band Method for Autonomous Navigation and its Collision Avoidance Reliability Analysis." In ASME 2023 International Design Engineering Technical Conferences and Computers and Information in Engineering Conference. American Society of Mechanical Engineers, 2023. http://dx.doi.org/10.1115/detc2023-116695.

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Abstract The timed elastic band (TEB) method is an optimization-based navigation algorithm which uses the idea of an elastic band to connect an agent’s current pose to its goal position. The method is composed of three main levels: i) a feasible global path, ii) deforming collision-free path in real time, and iii) a control method to move the robot along the path. Static and moving obstacles deform the elastic band but the agent will always be pulled toward the goal position while avoiding obstacles. The key issue is the required computation efficiency to calculate the collision-free path in real time under dynamically changing environment. In literature, various case studies have been implemented to demonstrate the performance considering various constraints. However, its collision avoidance reliability under safety critical navigation scenarios has not yet been studied. The major contributions of this paper are summarized as follows. Firstly, an enhanced version of the TEB (i.e., eTEB) is proposed to improve the computational efficiency by explicitly considering non-holonomic constraints of the TEB method. Secondly, collision avoidance reliability analysis of the eTEB method is systematically conducted considering non-reactive moving obstacles. Results indicate that the eTEB method is much more reliable than the DWA for head-on collision avoidance with a single non-reactive moving obstacle at a time.

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Huang, Zi-Gui, Yunn-Lin Hwang, Pei-Yu Wang, and Yen-Chieh Mao. "Tunable Band Gaps of Acoustic Waves in Two-Dimensional Phononic Crystals With Reticular Band Structures." In ASME 2009 International Mechanical Engineering Congress and Exposition. ASMEDC, 2009. http://dx.doi.org/10.1115/imece2009-13102.

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The excellent applications and researches of so-called photonic crystals raise the exciting researches of phononic crystals. By the analogy between photon and phonon, repetitive composite structures that are made up of different elastic materials can also prevent elastic waves of some certain frequencies from passing by, i.e., the frequency band gap features also exist in acoustic waves. In this paper, we present the results of the tunable band gaps of acoustic waves in two-dimensional phononic crystals with reticular band structures using the finite element method. Band gaps variations of the bulk modes due to different thickness and angles of reticular band structures are calculated and discussed. The results show that the total elastic band gaps for mixed polarization modes can be enlarged or reduced by adjusting the orientation of the reticular band structures. The phenomena of band gaps of elastic or acoustic waves can potentially be utilized for vibration-free, high-precision mechanical systems, and sound insulation.

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Reports on the topic "Nudged elastic band method"

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Cereceda, D., and J. Marian. Nudged Elastic Band Simulations of Kink Pairs in Tungsten. Office of Scientific and Technical Information (OSTI), January 2015. http://dx.doi.org/10.2172/1179425.

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