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45 results on '"Amodeo, Jonathan"'

1. Modeling the mechanical properties of nanoparticles: a review

Author

Amodeo, Jonathan and Pizzagalli, Laurent

Subjects
Nanoparticles, Mechanical properties, Plastic deformation, Dislocations, Numerical simulations, Physics, QC1-999
Abstract

Nanoparticles are commonly used in various fields of applications such as electronics, catalysis or engineering where they can be subjected to a certain amount of stress leading to structural instabilities or irreversible damages. In contrast with bulk materials, nanoparticles can sustain extremely high stresses (in the GPa range) and ductility, even in the case of originally brittle materials. This review article focuses on the modeling of the mechanical properties of nanoparticles, with an emphasis on elementary deformation processes. Various simulation methods are described, from classical molecular dynamics calculations, the best suited method when applied to the modeling the mechanics of nanoparticles, to dislocation dynamics based hybrid methodologies. We detail the mechanical behaviour of nanoparticles for a large array of material classes (metals, semi-conductors, ceramics, etc.), as well as their deformation processes. Regular crystalline nanoparticles are addressed, as well as more complex systems such as nanoporous or core-shell particles. In addition to the exhaustive review on the recent works published on the topic, challenges and future trends are proposed, providing solid foundations for forthcoming investigations.

Published
2021
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5. Out-of-equilibrium Polymorph Selection in Nanoparticle Freezing

Author

Amodeo, Jonathan, Pietrucci, Fabio, and Lam, Julien

Subjects
Condensed Matter - Materials Science, Condensed Matter - Soft Condensed Matter, Physics - Chemical Physics
Abstract

The ability to design synthesis processes that are out of equilibrium has opened the possibility of creating nanomaterials with remarkable physico-chemical properties, choosing from a much richer palette of possible atomic architectures compared to equilibrium processes in extended systems. In this work, we employ atomistic simulations to demonstrate how to control polymorph selection via cooling rate during nanoparticle freezing in the case of Ni$_3$Al, a material with a rich structural landscape. State-of-the-art free-energy calculations allow to rationalize the complex nucleation process, discovering a switch between two kinetic pathways, yielding the equilibrium structure at room temperature and an alternative metastable one at higher temperature. Our findings address the key challenge in the synthesis of nano-alloys for technological applications, i.e., rationally exploiting the competition between kinetics and thermodynamics by designing a treatment history that forces the system into desirable metastable states.

Published
2020
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6. Measuring transferability issues in machine-learning force fields: The example of Gold-Iron interactions with linearized potentials

Author

Benoit, Magali, Amodeo, Jonathan, Combettes, Ségolène, Khaled, Ibrahim, Roux, Aurélien, and Lam, Julien

Subjects
Physics - Chemical Physics, Condensed Matter - Materials Science, Physics - Computational Physics
Abstract

Machine-learning force fields have been increasingly employed in order to extend the possibility of current first-principles calculations. However, the transferability of the obtained potential can not always be guaranteed in situations that are outside the original database. To study such limitation, we examined the very difficult case of the interactions in gold-iron nanoparticles. For the machine-learning potential, we employed a linearized formulation that is parameterized using a penalizing regression scheme which allows us to control the complexity of the obtained potential. We showed that while having a more complex potential allows for a better agreement with the training database, it can also lead to overfitting issues and a lower accuracy in untrained systems.

Published
2019

18. Atomistic simulation of α‐Al2O3 nanoparticle plastic anisotropy under compression.

Author

Xu, Qinqin, Chevalier, Jérome, and Amodeo, Jonathan

Subjects
NANOPARTICLES, STRAINS & stresses (Mechanics), MOLECULAR dynamics, PLASTICS, SHEARING force
Abstract

Alumina (α‐Al2O3) is one of the major ceramic oxides commonly used for its advanced mechanical properties. Since recently, nanoscale α‐Al2O3 requires more in‐depth characterization related to ceramic powder compaction and sintering as well as for applications in the field of biomedical engineering. In this study, we use classical molecular dynamics simulations with a 2/3‐body interatomic potential to investigate the mechanical response and the elementary deformation processes of α‐Al2O3 nanoparticles under compression. Results show that α‐Al2O3 nanoparticles resist up to particularly elevated critical force before yielding due to a surface nucleation process including various kinds of dislocations and nanotwins strongly sensitive to orientation and temperature. Results are rationalized in terms of stacking‐fault energy and shear stress analysis and are discussed in the light of recent micromechanical tests as well as more fundamental observations performed in the bulk material. [ABSTRACT FROM AUTHOR]

Published
2023
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22. Atomistic simulation and interatomic potential comparison in α-Al 2 O 3 : lattice, surface and extended-defects properties

Author

Xu, Qinqin, Salles, Nicolas, Chevalier, Jérome, Amodeo, Jonathan, and Amodeo, Jonathan

Subjects
[SPI.MAT] Engineering Sciences [physics]/Materials
Abstract

Aluminum oxide (α-Al 2 O 3) 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 nanocrystalline ceramic fabrication and nanomechanics. In this study, we investigate the transferability of several types of interatomic potentials including rigid ion, 2/3body and many body variable charge models. In particular, a special attention is paid to the material properties that are the more relevant for nanomechanical applications such as lattice properties, surface and stacking fault energies as well as dislocation modeling. Simulation outcomes are compared to reliable DFT simulations and most up-to-date experiments available from the literature.

Published
2022

24. Molecular Dynamics Simulation of Structural Evolution in Crystal and Amorphous CuZr Alloys under Ultrafast Laser Irradiation

Author

Iabbaden, Djafar, Amodeo, Jonathan, Fusco, Claudio, Garrelie, Florence, Colombier, Jean-Philippe, Colombier, Jean-Philippe, and APPEL À PROJETS GÉNÉRIQUE 2018 - Fonctionnalisation de verres métalliques par traitement laser ultrabref - - MEGALIT2018 - ANR-18-CE08-0018 - AAPG2018 - VALID

Subjects
[PHYS.COND] Physics [physics]/Condensed Matter [cond-mat], [PHYS] Physics [physics]
Abstract

Surface structuring of amorphous and crystals materials may find interest in many leading technological applications. The one we target is related to laser-driven surface topography modification, however, so far, no exhaustive study was made to really give a clear picture of the different mechanisms involved in this complex process. The main originality of this work is to investigate the ultrafast phenomena and the subsequent structural modifications triggered byfemtosecond laser pulses. In this context, classical molecular dynamics approach is proposed to capture solid-solid phase transformations in alloys. To manage our investigations, we have used LAMMPS to lead atomistic simulation, which is adapted to catch phenomena occurring at a picosecond scale. To model this laser-matter interaction a suitable hybrid simulation combining Molecular Dynamics and Two Temperature Model is used to predict the involved dynamics of the electrons and ions. This combination allows us the control of laser most important processing parameters, namely the fluence and pulse duration. We have to highlight that this work deals with metallic and amorphous based alloys structures. Dealing with such structures is motivatedby two reasons, the experimental evidence that this alloys compositions are stable and the availability of a robust Embedded Atomic Method potential which faithfully reproduces the properties required to determine the thermodynamic path for laser-induced polymorphic phasetransition.

Published
2022

26. Molecular dynamics simulation of structural evolution in crystal and amorphous alloys under ultrafast laser irradiation

Author

Iabbaden, Djafar, Fusco, Claudio, Amodeo, Jonathan, Garrelie, Florence, Colombier, Jean-Philippe, Colombier, Jean-Philippe, and APPEL À PROJETS GÉNÉRIQUE 2018 - Fonctionnalisation de verres métalliques par traitement laser ultrabref - - MEGALIT2018 - ANR-18-CE08-0018 - AAPG2018 - VALID

Subjects
[PHYS.COND] Physics [physics]/Condensed Matter [cond-mat]
Abstract

Surface structuring of both amorphous and crystals materials may find interest in many leading technological applications. The one we target is related to laser-driven surface topography modification, however, so far, no exhaustive study was made to really give a clear picture of the different mechanisms involved in this complex process. The main originality of this work is to investigate the ultrafast phenomena and the subsequent structural modifications triggered by femtosecond laser pulses (< 100 fs). In this context, classical molecular dynamics approach is proposed. The challenge is to capture solide-solide phase transformations in both amorphous and crystal matrices.

Published
2021

27. Modelling the rheology of MgO under Earth's mantle pressure, temperature and strain rates

Author

Cordier, Patrick, Amodeo, Jonathan, and Carrez, Philippe

Subjects
Rheology -- Research, Plate tectonics -- Analysis -- Research, Earth -- Mantle, Environmental issues, Science and technology, Zoology and wildlife conservation
Abstract

Plate tectonics, which shapes the surface of Earth, is the result of solid-state convection in Earth's mantle over billions of years. Simply driven by buoyancy forces, mantle convection is complicated by the nature of the convecting materials, which are not fluids but polycrystalline rocks. Crystalline materials can flow as the result of the motion of defects--point defects, dislocations, grain boundaries and so on. Reproducing in the laboratory the extreme deformation conditions of the mantle is extremely challenging. In particular, experimental strain rates are at least six orders of magnitude larger than in nature (1). Here we show that the rheology of MgO at the pressure, temperature and strain rates of the mantle is accessible by multiscale numerical modelling starting from first principles and with no adjustable parameters. Our results demonstrate that extremely low strain rates counteract the influence of pressure. In the mantle, MgO deforms in the athermal regime and this leads to a very weak phase. It is only in the lowermost lower mantle that the pressure effect could dominate and that, under the influence of lattice friction, a viscosity of the order of [10.sup.21]-[10.sup.22] pascal seconds can be defined for MgO., So far, experimental studies have dominated the contribution of mineral physics to the study of mantle rheology. Experiments are usually designed to describe how a solid deforms under a constant [...]

Published
2012
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32. Deformation of ultra-hard ceramic nanocrystals using atomistic simulations

Author

Amodeo, Jonathan, Maras, Emile, Matériaux, ingénierie et science [Villeurbanne] (MATEIS), Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Institut National des Sciences Appliquées de Lyon (INSA Lyon), Université de Lyon-Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS), CEA-Direction des Energies (ex-Direction de l'Energie Nucléaire) (CEA-DES (ex-DEN)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA), and Amodeo, Jonathan

Subjects
[SPI.MAT] Engineering Sciences [physics]/Materials, [SPI.MAT]Engineering Sciences [physics]/Materials
Abstract

International audience; Nucléation de dislocation dans des nanocubes de MgO, approche par MD et NEB

Published
2017

35. Dislocations and Plastic Deformation in MgO Crystals:A Review

Author

Amodeo, Jonathan, Merkel, Sébastien, Tromas, Christophe, Carrez, Philippe, Korte-Kerzel, Sandra, Cordier, Patrick, Chevalier, Jérome, Université de Lille, ENSCL, CNRS, INRA, Unité Matériaux et Transformations (UMET) - UMR 8207, Matériaux, ingénierie et science [Villeurbanne] [MATEIS], Unité Matériaux et Transformations - UMR 8207 [UMET], Ecole Nationale Supérieure de Mécanique et d'Aérotechnique [Poitiers] [ISAE-ENSMA], Institute of Physical Metallurgy and Metal Physics [RWTH Aachen University], Matériaux, ingénierie et science [Villeurbanne] (MATEIS), Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Centre National de la Recherche Scientifique (CNRS)-Institut National des Sciences Appliquées de Lyon (INSA Lyon), Université de Lyon-Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA), Unité Matériaux et Transformations - UMR 8207 (UMET), Institut National de la Recherche Agronomique (INRA)-Ecole Nationale Supérieure de Chimie de Lille (ENSCL)-Université de Lille-Centre National de la Recherche Scientifique (CNRS), Institut Universitaire de France (IUF), Ministère de l'Education nationale, de l’Enseignement supérieur et de la Recherche (M.E.N.E.S.R.), Physique des Défauts et de la Plasticité PDP (PDP), Département Physique et Mécanique des Matériaux (Département Physique et Mécanique des Matériaux), Institut Pprime (PPRIME), Université de Poitiers-ENSMA-Centre National de la Recherche Scientifique (CNRS)-Université de Poitiers-ENSMA-Centre National de la Recherche Scientifique (CNRS)-Institut Pprime (PPRIME), Université de Poitiers-ENSMA-Centre National de la Recherche Scientifique (CNRS)-Université de Poitiers-ENSMA-Centre National de la Recherche Scientifique (CNRS), Université de Lyon-Université de Lyon-Institut National des Sciences Appliquées de Lyon (INSA Lyon), Université de Lyon-Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS), Institut de Chimie du CNRS (INC)-Institut National de la Recherche Agronomique (INRA)-Centre National de la Recherche Scientifique (CNRS)-Université de Lille-Ecole Nationale Supérieure de Chimie de Lille (ENSCL), Institut National de la Recherche Agronomique (INRA)-Ecole Nationale Supérieure de Chimie de Lille (ENSCL)-Institut de Chimie du CNRS (INC)-Université de Lille-Centre National de la Recherche Scientifique (CNRS), Matériaux, ingénierie et science [Villeurbanne] ( MATEIS ), Université Claude Bernard Lyon 1 ( UCBL ), Université de Lyon-Université de Lyon-Centre National de la Recherche Scientifique ( CNRS ) -Institut National des Sciences Appliquées de Lyon ( INSA Lyon ), Université de Lyon-Institut National des Sciences Appliquées ( INSA ) -Institut National des Sciences Appliquées ( INSA ), Institute for Solid State Physics, University of Tokyo, The University of Tokyo, Laboratoire de métallurgie physique ( LMP ), Université de Poitiers-Centre National de la Recherche Scientifique ( CNRS ), Laboratoire de structures et propriétés de l'état solide ( LSPES ), and Université de Lille, Sciences et Technologies-Centre National de la Recherche Scientifique ( CNRS )

Subjects
[SPI]Engineering Sciences [physics], [ SPI.MAT ] Engineering Sciences [physics]/Materials, ddc:540, lcsh:QD901-999, [ SPI ] Engineering Sciences [physics], extreme conditions, MgO, lcsh:Crystallography, multi-scale modeling, mechanical properties, dislocations, nano-mechanics, [SPI.MAT]Engineering Sciences [physics]/Materials
Abstract

International audience; This review paper focuses on dislocations and plastic deformation in magnesium oxide crystals. MgO is an archetype ionic ceramic with refractory properties which is of interest in several fields of applications such as ceramic materials fabrication, nano-scale engineering and Earth sciences. In its bulk single crystal shape, MgO can deform up to few percent plastic strain due to dislocation plasticity processes that strongly depend on external parameters such as pressure, temperature, strain rate, or crystal size. This review describes how a combined approach of macro-mechanical tests, multi-scale modeling, nano-mechanical tests, and high pressure experiments and simulations have progressively helped to improve our understanding of MgO mechanical behavior and elementary dislocation-based processes under stress.

Published
2018

38. Thermal diffusion of Mo and Cs in UO$_2$

Author

Pannetier, C., Pipon, Y., Gaillard, Clotilde, Moncoffre, N., Sarrasin, L., Mangin, Denis, Ducher, Roland, Dubourg, Roland, Sainsot, Philippe, Amodeo, Jonathan, Morthomas, Julien, Institut de Physique Nucléaire de Lyon (IPNL), Centre National de la Recherche Scientifique (CNRS)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Institut National de Physique Nucléaire et de Physique des Particules du CNRS (IN2P3), Laboratoire d'automatique et de génie des procédés (LAGEP), Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-École Supérieure Chimie Physique Électronique de Lyon-Centre National de la Recherche Scientifique (CNRS), Institut de Radioprotection et de Sûreté Nucléaire (IRSN), Laboratoire de Mécanique des Contacts et des Structures [Villeurbanne] (LaMCoS), Institut National des Sciences Appliquées de Lyon (INSA Lyon), Institut National des Sciences Appliquées (INSA)-Université de Lyon-Institut National des Sciences Appliquées (INSA)-Université de Lyon-Centre National de la Recherche Scientifique (CNRS), Matériaux, ingénierie et science [Villeurbanne] (MATEIS), Université de Lyon-Université de Lyon-Institut National des Sciences Appliquées de Lyon (INSA Lyon), Institut National des Sciences Appliquées (INSA)-Université de Lyon-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS), and Institut National des Sciences Appliquées (INSA)-Université de Lyon-Institut National des Sciences Appliquées (INSA)

Subjects
[CHIM.MATE]Chemical Sciences/Material chemistry, ComputingMilieux_MISCELLANEOUS
Abstract

International audience

Published
2017

41. Atomistically-informed polycrystalline simulations: how do MgO polycrystals deform under pressure?

Author

Amodeo, Jonathan, Dancette, Sylvain, Koh, G, Delannay, L, Matériaux, ingénierie et science [Villeurbanne] (MATEIS), Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Institut National des Sciences Appliquées de Lyon (INSA Lyon), Université de Lyon-Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS), Centre National de la Recherche Scientifique (CNRS)-Université Claude Bernard Lyon 1 (UCBL), Institut National des Sciences Appliquées (INSA)-Université de Lyon-Institut National des Sciences Appliquées (INSA), and Dancette, Sylvain

Subjects
[SPI.MECA.MEMA]Engineering Sciences [physics]/Mechanics [physics.med-ph]/Mechanics of materials [physics.class-ph], [SPI.MAT] Engineering Sciences [physics]/Materials, [SPI.MECA.MEMA] Engineering Sciences [physics]/Mechanics [physics.med-ph]/Mechanics of materials [physics.class-ph], ComputingMilieux_MISCELLANEOUS, [SPI.MAT]Engineering Sciences [physics]/Materials
Abstract

International audience; no abstract

Published
2016

44. Atomistically-informed crystal plasticity in MgO polycrystals under pressure

Author

UCL - SST/IMMC/MEMA - Applied mechanics and mathematics, Amodeo, Jonathan, dancette, sylvain, Delannay, Laurent, UCL - SST/IMMC/MEMA - Applied mechanics and mathematics, Amodeo, Jonathan, dancette, sylvain, and Delannay, Laurent

Abstract

This paper adresses multi-scale modelling of a special kind of pressure-dependent plasticity. In MgO, which is a major constituent of the Earth’s lower mantle, the relative activity of the <110>{110} and 12 <110>{100} slip modes depends on the level of hydrostatic pressure. The influence of pressure on both the dislocation core structures and the collective behaviour of dislocations may be computed based on atomistic modelling and dislocation dynamics simulations. In the present study, results from such lower-scale simulations are used to determine the parameters of a crystal plasticity model that is suitable in order to probe the large-scale mechanical response of MgO polycrystals at pressure up to 100 GPa. The model is assessed based on experimental compression tests performed at different pressure levels. It turns out that the responses of single crystals and polycrystals are fundamentally different. Moreover, due to the large anisotropy of individual crystals, the outcome of polycrystalline simulations is found to depend strongly on the modelling assumption made about grain interactions. Crystal plasticity based finite element modeling provides the best predictions of the texture development when comparing to recent high pressure experiments.

Published
2016

45. Dislocations and plastic deformation in MgO crystals: A Review

Author

Merkel, Sebastien, Tromas, Christophe, Carrez, Philippe, Korte-Kerzel, Sandra, Cordier, Patrick, Chevalier, Jérome, and Amodeo, Jonathan

Subjects
MgO, dislocations, mechanical properties, nano-mechanics, multi-scale modeling, extreme conditions
Abstract

This review paper focuses on dislocations and plastic deformation in magnesium oxide crystals. MgO is an archetype ionic ceramic with refractory properties which is of interest in several fields of applications such as ceramic materials fabrication, nano-scale engineering and Earth sciences. In its bulk single crystal shape, MgO can deform up to few percent plastic strain due to dislocation plasticity processes that strongly depend on external parameters such as pressure, temperature, strain rate, or crystal size. This review describes how a combined approach of macro-mechanical tests, multi-scale modeling, nano-mechanical tests, and high pressure experiments and simulations have progressively helped to improve our understanding of MgO mechanical behavior and elementary dislocation-based processes under stress.

Published
2018

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