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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 articles
cea-03466886v1
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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
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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.
Journal articles
hal-02372340v1
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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 articles
hal-01367394v1
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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 articles
cea-03627667v1
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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
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Behavior of sodium borosilicate glasses under compression using molecular dynamics
Dimitrios Kilymis
,
Jean-Marc Delaye
,
Simona Ispas
Journal articles
hal-01192635v1
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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 articles
cea-01507179v1
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Raman spectra of indented pristine and irradiated sodium borosilicate glasses
Dimitrios Kilymis
,
Annelise Faivre
,
Thierry Michel
,
Sylvain Peuget
,
Jean-Marc Delaye
,
et al.
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 articles
cea-01570528v1
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Atomic Insights into the Events Governing the Borosilicate Glass–Water Interface
Hicham Jabraoui
,
Thibault Charpentier
,
S. Gin
,
Jean-Marc Delaye
,
Rodolphe Pollet
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 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 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
Journal articles
hal-00515013v1
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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
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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
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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
Journal articles
hal-02043157v1
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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
Journal articles
istex
hal-00085659v1
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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 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 articles
cea-02510729v1
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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
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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 articles
cea-01533180v1
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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
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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
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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
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