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authFullName_s : Jean-Marc Delaye

Leaching and Reactivity at the Sodium Aluminosilicate Glass–Water Interface: Insights from a ReaxFF Molecular Dynamics Study

Hicham Jabraoui , Stéphane Gin , Thibault Charpentier , Rodolphe Pollet , Jean-Marc Delaye
Journal of Physical Chemistry C, 2021, 125, pp.27170-27184. ⟨10.1021/acs.jpcc.1c07266⟩
Journal articles cea-03466886v1

Deformation of sodium borosilicate glasses under load using Molecular Dynamics simulations

Dimitrios Kilymis , Jean-Marc Delaye , Simona Ispas
CECAM workshop, Chemical and Structural Transformations in Materials Under Mechanical Load, Sep 2015, Laussane, Switzerland
Conference papers hal-01939439v1

Fracture properties of SiO2-B2O3-Na2O Glasses: How the structure influences macroscale fracture properties

Cindy Lynn Rountree , Weiying Feng , Marina Barlet , Daniel Bonamy , Jean-Marc Delaye
25th International Congress on Glass, Jun 2019, Boston, United States
Conference papers hal-02447188v1
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Comparing the reactivity of glasses with their crystalline equivalents: the case study of plagioclase feldspar

Anne Perez , Damien Daval , Maxime Fournier , Mélanie Vital , Jean-Marc Delaye , et al.
Geochimica et Cosmochimica Acta, 2019, 254, pp.122-141. ⟨10.1016/j.gca.2019.03.030⟩
Journal articles hal-02372340v1

Nanoindentation of the pristine and irradiated forms of a sodium borosilicate glass: Insights from molecular dynamics simulations

Dimitrios Kilymis , Jean-Marc Delaye , Simona Ispas
Journal of Chemical Physics, 2016, 145 (4), pp.044505. ⟨10.1063/1.4959118⟩
Journal articles hal-01367394v1

Multinuclear solid state NMR investigations of simplified French Nnuclear waste glasses

Thibault Charpentier , Frederic Angeli , S. Schuller , Sylvain Peuget , Jean-Marc Delaye
Nuclear waste disposal: designing materials for the end of time, May 2015, Orléans, France
Conference papers cea-02352766v1
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Behaviors of sodium and calcium ions at the borosilicate glass–water interface: Gaining new insights through an ab initio molecular dynamics study

Hicham Jabraoui , Thibault Charpentier , Stephane Gin , Jean-Marc Delaye , Rodolphe Pollet
Journal of Chemical Physics, 2022, 156 (13), pp.134501. ⟨10.1063/5.0087390⟩
Journal articles cea-03627667v1

Simulation by classical molecular dynamics of the influence of radiation effects on the fracture behaviour of simplified nuclear glasses

Le-Hai Kieu , Jean-Marc Delaye , Claude Stolz
XXXV International Symposium scientific basis for nuclear waste management, 2011, Buenos aires, Argentina
Conference papers hal-00641839v1

Behavior of sodium borosilicate glasses under compression using molecular dynamics

Dimitrios Kilymis , Jean-Marc Delaye , Simona Ispas
Journal of Chemical Physics, 2015, 143, pp.094503. ⟨10.1063/1.4929785⟩
Journal articles hal-01192635v1

First principles calculations of Raman spectra: relationships between structure and vibrations

Dimitrios Kilymis , Bernard Hehlen , Jean-Marc Delaye , S. Peuget , Simona Ispas
International Conference on Advanced Materials Modelling, Sep 2016, Rennes, France
Conference papers hal-01939472v1
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SiO2–Na2O–B2O3 density: A comparison of experiments, simulations, and theory

Marina Barlet , Ali Kerrache , Jean-Marc Delaye , Cindy L. Rountree
Journal of Non-Crystalline Solids, 2013, 382, pp.32 - 44. ⟨10.1016/j.jnoncrysol.2013.09.022⟩
Journal articles cea-01507179v1

Raman spectra of indented pristine and irradiated sodium borosilicate glasses

Dimitrios Kilymis , Annelise Faivre , Thierry Michel , Sylvain Peuget , Jean-Marc Delaye , et al.
Journal of Non-Crystalline Solids, 2017, 464, pp.5-13. ⟨10.1016/j.jnoncrysol.2017.03.012⟩
Journal articles hal-01562695v1
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Structural study of Na2O–B2O3–SiO2 glasses from molecular simulations using a polarizable force field

Fabien Pacaud , Jean-Marc Delaye , Thibault Charpentier , Laurent Cormier , Mathieu Salanne
Journal of Chemical Physics, 2017, 147, pp.161711. ⟨10.1063/1.4992799⟩
Journal articles cea-01570528v1

Atomic Insights into the Events Governing the Borosilicate Glass–Water Interface

Hicham Jabraoui , Thibault Charpentier , S. Gin , Jean-Marc Delaye , Rodolphe Pollet
Journal of Physical Chemistry C, In press, 125 (14), pp.7919-7931. ⟨10.1021/acs.jpcc.1c00388⟩
Journal articles cea-03195655v1
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Density effects on the structure of irradiated sodium borosilicate glass: A molecular dynamics study

Dimitrios Kilymis , Jean-Marc Delaye , Simona Ispas
Journal of Non-Crystalline Solids, 2016, 432, part B, pp.354. ⟨10.1016/j.jnoncrysol.2015.10.031⟩
Journal articles hal-01342738v1
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Investigation of alumino-silicate glasses by coupling experiments and simulations: Part I - Structures

Jean-Marc Delaye , A. Le Gac , S. Macaluso , F. Angeli , F. Lodesani , et al.
Journal of Non-Crystalline Solids, 2020, 567, pp.120936. ⟨10.1016/j.jnoncrysol.2021.120936⟩
Journal articles cea-03234322v1
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Structural and vibrational properties of a calcium aluminosilicate glass: Classical force-fields vs. first-principles

Magali Benoit , Patrick Ganster , Jean-Marc Delaye , Walter Kob
Molecular Simulation, 2007, 33 (13), pp.1093-1103. ⟨10.1080/08927020701541006⟩
Journal articles hal-00515013v1

Modeling radiation effects on the fracture process in simplified nuclear glass

Le-Hai Kieu , Jean-Marc Delaye , Claude Stolz
10th International conference on fracture and damage mechanics FDM10, 2011, Dubrovnik, Russia
Conference papers hal-00641841v1

Développement des potentiels empiriques pour les systèmes SiO2 B203 Na20

Le-Hai Kieu , Jean-Marc Delaye , Claude Stolz
Simulation des matériaux désordonnés IV SiMaDesIV, 2011, Paris, France
Conference papers hal-00641845v1

Ab-Initio modeling of vibrational spectra of silicate glasses and decomposition into principal structural components.

Dimitrios Kilymis , Bernard Hehlen , S. Peuget , Jean-Marc Delaye , Simona Ispas
Glass & Optical Material Division, Annual Meeting 2017 (GOMD), May 2017, Waikoloa - Hawaï, United States
Conference papers hal-01937865v1
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Many-body effects at the origin of structural transitions in B2O3

Axelle Baroni , Fabien Pacaud , Mathieu Salanne , Matthieu Micoulaut , Jean-Marc Delaye , et al.
Journal of Chemical Physics, 2019
Journal articles hal-02489737v1
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Vibrational properties of sodosilicate glasses from first-principles calculations

Dimitrios Kilymis , Simona Ispas , Bernard Hehlen , S. Peuget , Jean-Marc Delaye
Physical Review B, 2019, 99, pp.054209. ⟨10.1103/PhysRevB.99.054209⟩
Journal articles hal-02043157v1

Ordre local à courte et moyenne distance autour des cations dans les verres : une approche pluridisciplinaire.

Laurent Cormier , Laurence Galoisy , Jean-Marc Delaye , Dominique Ghaleb , Georges Calas
Comptes Rendus de l'Academie des Sciences. Série IV, Physique, Astronomie, 2001, 2, pp.249-262. ⟨10.1016/S1296-2147(01)01168-4⟩
Journal articles istex hal-00085659v1

Chemical dependence of network topology of calcium aluminosilicate glasses: a computer simulation study.

Laurent Cormier , Dominique Ghaleb , Daniel-R. Neuville , Jean-Marc Delaye , Georges Calas
Journal of Non-Crystalline Solids, 2003, 332, pp.255-270. ⟨10.1016/j.jnoncrysol.2003.09.012⟩
Journal articles istex hal-00085070v1
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Molecular dynamics simulation of ballistic effects in simplified nuclear waste glasses

Amreen Jan , Jean-Marc Delaye , S. Gin , Sebastien Kerisit
Journal of Non-Crystalline Solids, 2019, 505, pp.188-201. ⟨10.1016/j.jnoncrysol.2018.11.021⟩
Journal articles cea-02510729v1

Molecular Dynamics Simulation of Mesoporous Silica under Ionic Ballistic Irradiations

Yu Lou , Bertrand Siboulet , Sandrine Dourdain , Xavier Deschanels , Jean-Marc Delaye
Journal of Non-Crystalline Solids, 2019, 549, pp.120346
Journal articles cea-04117821v1

Drivers of Water Transport in Glass: Chemical or Topological Effect of the Glass Network?

Clémentine Mansas , Jean-Marc Delaye , Thibault Charpentier , Florence Bruguier , Olivier Bouty , et al.
Journal of Physical Chemistry C, 2017, 121, pp.16201-16215. ⟨10.1021/acs.jpcc.7b01914⟩
Journal articles cea-01533180v1

Simulation of simplified nuclear glass fracture by molecular dynamics

Le-Hai Kieu , Jean-Marc Delaye , Claude Stolz
5th International workshop on flow and fracture of advanced glasses, 2011, Saint-Malo, France
Conference papers hal-00641843v1

Raman spectra of simple sodo-silicate glasses from first principles

Dimitrios Kilymis , Jean-Marc Delaye , Simona Ispas
Psi-k conference, Sep 2015, San Sebastian, Spain
Conference poster hal-01939454v1

Raman spectra of binary sodo-silicate glasses from first principles calculations

Dimitrios Kilymis , Jean-Marc Delaye , Simona Ispas
EWinS 2016, EUSpec Winter School on Core Level Spectroscopies, Feb 2016, Ajdovscina, Slovenia
Conference papers hal-01939466v1