Activation–Relaxation Technique: An efficient way to find minima and saddle points of potential energy surfaces

Autor: Antoine Jay, Miha Gunde, Nicolas Salles, Matic Poberžnik, Layla Martin-Samos, Nicolas Richard, Stefano de Gironcoli, Normand Mousseau, Anne Hémeryck

Publikováno v: Computational Materials Science
Computational Materials Science, 2022, 209, pp.111363. ⟨10.1016/j.commatsci.2022.111363⟩

International audience; The Activation–Relaxation Technique (ARTn) is an efficient technique for finding the minima and saddle points of multidimensional functions such as the potential energy surface of atomic systems in chemistry. In this work we

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::38fee38d8348661ce7c739f19b6c1b94
https://hal.laas.fr/hal-03640786

Kinetic Monte Carlo for Process Simulation: First Principles Calibrated Parameters for BO 2

Autor: Anne Hémeryck, Nicolas Salles, Layla Martin-Samos, Sylvain Joblot, Antoine Jay, Pierre-Louis Julliard, Thomas Cabout, Fuccio Cristiano, Frederic Monsieur, Denis Rideau, Nicolas Guitard, Miha Gunde

Publikováno v: International Conference on Simulation of Semiconductor Processes and Devices (SISPAD)
International Conference on Simulation of Semiconductor Processes and Devices (SISPAD), Sep 2021, Dallas, United States. ⟨10.1109/SISPAD54002.2021.9592580⟩
2021 International Conference on Simulation of Semiconductor Processes and Devices (SISPAD)
2021 International Conference on Simulation of Semiconductor Processes and Devices (SISPAD), Sep 2021, Dallas, United States. pp.219-223, ⟨10.1109/SISPAD54002.2021.9592580⟩
International Conference on Simulation of Semiconductor Processes and Devices (SISPAD), Sep 2021, Dallas, United States. pp.219-223, ⟨10.1109/SISPAD54002.2021.9592580⟩

International audience; The diffusion path, formation energies and possible charge states of O i , O 2i and BO 2 complex are determined using ab initio calculations. We propose an ab initio based calibration for Kinetic Monte Carlo model with the aim

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::45228f73c6e2fcd96d8186290f1d55eb
https://hal.laas.fr/hal-03366600

Atomistic simulation and interatomic potential comparison in α-Al2O3: lattice, surface and extended-defects properties

Autor: Qinqin Xu, Nicolas Salles, Jérome Chevalier, Jonathan Amodeo

Publikováno v: Modelling and Simulation in Materials Science and Engineering. 30:035008

Aluminum oxide (α-Al2O3) is known as one of the major ceramic oxide and is currently used for its advanced mechanical properties. Nowadays, it requires a more in-depth description at small-scales especially for applications in the fields of nanocrys

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::4c887c0e5ee559e6b1a331ba9d80b262
https://doi.org/10.1088/1361-651x/ac4d76

Modeling of the interface formation during CuO deposition on Al(111) substrate: linking material design and elaboration process parameters through multi-levels approach

Autor: Marie Brut, Mathilde Guiltat, Sébastien Vizzini, Nicolas Salles, Anne Hémeryck, Georges Landa, Nicolas Richard

Publikováno v: Modelling and Simulation in Materials Science and Engineering
Modelling and Simulation in Materials Science and Engineering, IOP Publishing, 2017, Focus on MMM 2016, 25 (6), pp.064005. ⟨10.1088/1361-651X/aa7bbc⟩
Modelling and Simulation in Materials Science and Engineering, 2017, Focus on MMM 2016, 25 (6), pp.064005. ⟨10.1088/1361-651X/aa7bbc⟩

International audience; In this paper, we use a multi-levels modeling approach to describe the elaboration of directly integrated energetic materials. The deposition of copper oxide on aluminum substrate is described. Atomic scale calculations are fi

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5285e353263a05377f542e54f166c2d3
https://hal.laas.fr/hal-01574744/file/MSMSE-HEMERYCK-Author.pdf

Improved SMTB-Q model applied to oxygen migration and pressure phase transitions in UO2

Autor: Duval MBongo, R. Dubourg, Robert Tétot, Nicolas Salles, R. Ducher

Publikováno v: Journal of Physics: Condensed Matter. 32:095701

The second-moment tight-binding variable-charge (SMTB-Q) interatomic potentials have been implemented in the molecular dynamics (MD) code LAMMPS in order to study the static and dynamical properties of uranium dioxide UO2. With respect to a previous

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::742781a237cb7463756812cbffbb70f2
https://doi.org/10.1088/1361-648x/ab559d