Publications classées par thématiques

Liquides vitrifiables, verres d'oxydes Many-body effects at the origin of structural transitions in B2O3 Axelle Baroni, Fabien Pacaud, Mathieu Salanne, Matthieu Micoulaut, Jean-Marc Delaye, Anita Zeidler, Philip S. Salmon, and Guillaume Ferlat The Journal of Chemical Physics, 151, 224508 (2019). DOI:10.1063/1.5131763. Editor's Pick van der Waals forces stabilize low-energy polymorphism in B2O3: Implications for the crystallization anomaly Guillaume Ferlat, Maria Hellgren, François-Xavier Coudert, Henri Hay, Francesco Mauri, and Michele Casula Physical Review Materials, 3, 063603 (2019). DOI:10.1103/PhysRevMaterials.3.063603 Also available on ArXiv (open access) Dispersion effects in SiO2 polymorphs: An ab initio study Henri Hay, Guillaume Ferlat, Michele Casula, Ari P. Seitsonen and Francesco Mauri Physical Review B, 92, 144111 (2015). DOI:10.1103/PhysRevB.92.144111 Liquid B2O3 up to 1700 K: x-ray diffraction and boroxol ring dissolution O. L. Alderman, G. Ferlat, A. Baroni, M. Salanne, M. Micoulaut, C. J. Benmore, A. Lin, A. Tamalonis and J. K. R. Weber Journal of Physics: Condensed Matter, 27, 455104 (2015). DOI:10.1088/0953-8984/27/45/455104 Rings in Network Glasses: the B2O3 case G. Ferlat Chapter 14, pp 367-414 in Molecular Dynamics Simulations of Disordered Materials, Springer Series in Materials Science, vol. 215. Springer (2015). Eds C. Massobrio, J. Du, M. Bernasconi, P. S. Salmon. DOI: 10.1007/978-3-319-15675-0_14. ISBN: 978-3-319-15674-3. Density-driven structural transformations in B2O3 glass Anita Zeidler, Kamil Wezka, Dean A. J. Whittaker, Philip S. Salmon, Axelle Baroni, Stefan Klotz, Henry E. Fischer, Martin C. Wilding, Craig L. Bull, Matthew G. Tucker, Mathieu Salanne, Guillaume Ferlat and Matthieu Micoulaut Physical Review B, 90, 024206 (2014). Hidden polymorphs drive vitrification in B2O3 Guillaume Ferlat, Ari Paavo Seitsonen, Michele Lazzeri and Francesco Mauri Nature Materials, 11, 925 (2012). DOI:10.1038/nmat3416 Also available on ArXiv (open access) Evidence of fivefold-coordinated Ge atoms in amorphous GeO2 under pressure using inelastic x-ray scattering G. Lelong, L. Cormier, G. Ferlat, V. Giordano, G. S. Henderson, A. Shukla and G. Calas Physical Review B, 85, 134202 (2012). First-principles simulations of liquid and vitreous B2S3 G. Ferlat and M. Micoulaut Physics and Chemistry of Glasses. European Journal of Glass Science and Technology B, 50, 284 (2009). First-principles calculations of structural changes in B2O3 Glass under Pressure K. Trachenko, V. V. Brazhkin, G. Ferlat, M. T. Dove and Emilio Artacho Physical Review B, 78, 172102 (2008). Boroxol rings in liquid and vitreous B2O3 from first-principles Guillaume Ferlat, Thibault Charpentier, Ari Paavo Seitsonen, Akira Takada, Michele Lazzeri, Laurent Cormier, Georges Calas and Francesco Mauri Physical Review Letters, 101, 065504 (2008). Nature of the Structural Transformations in B2O3 Glass under High Pressure V. V. Brazhkin, Y. Katayama, K. Trachenko, O. B. Tsiok, A. G. Lyapin, Emilio Artacho, M. Dove, G. Ferlat, Y. Inamura and H. Saitoh Physical Review Letters, 101, 035702 (2008). Amorphous-amorphous transformation at high pressure in gallo-germanosilicate tetrahedral network glasses L. Cormier, G. Ferlat, J.-P. Itié, L. Galoisy, G. Calas and G. Aquilanti Physical Review B , 76, 134204 (2007). Ab-initio calculations on borate systems G. Ferlat, L. Cormier, F. Mauri, E. Balan, T. Charpentier, E. Anglada and G. Calas Physics and Chemistry of Glasses. European Journal of Glass Science and Technology B , 47, 441 (2006). Evidence for symmetric cationic sites in zirconium-bearing oxide glasses G. Ferlat, L. Cormier, M. H. Thibault, L. Galoisy, G. Calas, J. M. Delaye and D. Ghaleb Physical Review B , 73, 214207 (2006). Eau liquide et solutions aqueuses supercritiques The trisulfur radical ion S3- controls platinum transport by hydrothermal fluids Gleb S. Povrokski, Maria A. Kokh, Elsa Desmaele, Clément Laskar, Elena F. Bazarkina, Anastassia Y. Borisova, Denis Testemale, Jean-Louis Hazemann, Rodolphe Vuilleumier, Guillaume Ferlat, and Antonio Marco Saitta Proceedings of the National Academy of Science, 118, e2109768118 (2021). DOI:10.1073/pnas.2109768118. Gold speciation in hydrothermal fluids revealed by in situ high energy resolution X-ray absorption spectroscopy Gleb S. Povrokski, Elsa Desmaele, Clément Laskar, Elena F. Bazarkina, Denis Testemale, Jean-Louis Hazemann, Rodolphe Vuilleumier, Ari Paavo Seitsonen, Guillaume Ferlat, and Antonio Marco Saitta American Mineralogist, in press, (2021). DOI:10.2138/am-2022-8008. Navigating at Will on the Water Phase Diagram Silvio Pipolo, Mathieu Salanne, Guillaume Ferlat, Stefan Klotz, A. Marco Saitta and Fabio Pietrucci Physical Review Letters, 119, 245701 (2017). DOI:10.1103/PhysRevLett.119.245701 Also available on ArXiv (open access) van der Waals Contribution to the Relative Stability of Aqueous Zn(2+) Coordination States Ducher Manoj, Fabio Pietrucci, Etienne Balan, Guillaume Ferlat, Laurenzo Paulatto and Marc Blanchard Journal of Chemical Theory and Computation, 13, 3340 (2017). DOI:10.1021/acs.jctc.7b00455 Resolving the enigma of gold deposit formation using x-ray absorption spectroscopy Gleb S. Pokrovski et al. Highlights of the ESRF 2015, p.94 (2015). Sulfur radical species form gold deposits on Earth Gleb S. Pokrovski, Maria A. Kokh, Damien Guillaume, Anastassia Y. Borisova, Pascal Gisquet, Jean-Louis Hazemann, Eric Lahera, William Del Net, Olivier Proux, Denis Testemale, Volker Haigis, Romain Jonchiere, Ari P. Seitsonen, Guillaume Ferlat, Rodolphe Vuilleumier, Antonino Marco Saitta, Marie-Christine Boiron and Jean Dubessy Proceedings of the National Academy of Sciences, 112, 13484 (2015). DOI:10.1073/pnas.1506378112 Equilibrium fractionation of H and O isotopes in water from path integral molecular dynamics Carlos Pinilla, Marc Blanchard, Etienne Balan, Guillaume Ferlat, Rodolphe Vuilleumier and Francesco Mauri Geochimica et Cosmochimica Acta, 135, 203 (2014). DOI:10.1016/j.gca.2014.03.027 Silver in geological fluids from in-situ X-ray absorption spectroscopy and first-principles molecular dynamics Gleb S. Pokrovski, Jacques Roux, Guillaume Ferlat, Romain Jonchiere, Ari P. Seitsonen, Rodolphe Vuilleumier and Jean-Louis Hazemann Geochimica et Cosmochimica Acta, 106, 501 (2013). DOI:10.1016/j.gca.2012.12.012 Van der Waals effects in ab initio water at ambient and supercritical conditions R. Jonchiere, A. P. Seitsonen, G. Ferlat, A. M. Saitta and R. Vuilleumier Journal of Chemical Physics , 135, 154503 (2011). Two exchange-correlation functionals compared for first-principles liquid water M. V. Fernandez-Serra, G. Ferlat and E. Artacho Molecular Simulations, 31, 361 (2005). Combining extended x-ray absorption fine structure with numerical simulations for disordered systems G. Ferlat, J.C. Soetens, A. San-Miguel and Ph.A. Bopp Journal of Physics: Condensed Matter, 17, S145 (2005). The quest for ion-pairing in supercritical aqueous electrolytes G. Ferlat, A. San Miguel, J.F. Jal, J.C. Soetens, Ph.A. Bopp, J. L. Hazemann, D. Testemale and I. Daniel Journal of Molecular Liquids, 101, 127 (2002). preprint 2 columns (PS) Structural disorder in supercritical aqueous ionic solutions as seen by MD-EXAFS G. Ferlat, A. San Miguel, J.C. Soetens and Ph.A. Bopp High Pressure Research, 22, 399 (2002). Hydration of the Bromine ion in a supercritical 1:1 aqueous electrolyte G. Ferlat, A. San Miguel, J.F. Jal, J.C. Soetens, Ph.A. Bopp, I. Daniel, S. Guillot, J. L. Hazemann and R. Argoud Physical Review B, 63, 134202 (2001). Alliages liquides semiconducteurs et métaliques Liquid structure of Rb-Hg alloys studied by neutron diffraction A. Mizuno, T. Itami, G. Ferlat, A. San Miguel and J. F. Jal Journal of Non-Crystalline Solids, 353, 3022 (2007). High pressure-high temperature phase diagram of InSe G. Ferlat, D. Martinez-Garcia, A. San-Miguel, A. Aouizerat and V. Munoz-Sanjose High Pressure Research, 24, 111 (2004). Semiconductor-metal transitions in liquids In1-xSex alloys: A concentration induced transition G. Ferlat, A. San-Miguel, H. Xu, A. Aouizerat, X. Blase, J. Zuniga and V. Munoz-Sanjose Physical Review B, 69, 155202 (2004). Ab-initio studies of structural and electronic properties of solid indium selenide under pressure G. Ferlat, H. Xu, V.Timoshevskii and X. Blase Physical Review B, 66, 085210 (2002). Local structure in liquid Hg-Rb alloys studied by EXAFS A. Mizuno, T. Itami, A. San-Miguel, G. Ferlat, J.F. Jal, and M. Borowski Journal of Non-Crystalline Solids, 312-314, 74 (2002). Structure of liquid Hg-Rb alloys: An x-ray absorption study A. San-Miguel, G. Ferlat, J.F. Jal, A. Mizuno, T. Itami and M. Borowski Physical Review B, 65, 144203 (2002). The structure of liquid Hg-alkali alloys A. San Miguel, G. Ferlat, J.F. Jal , A. Mizuno, T. Itami, M. Borowski Highlights of the ESRF 2001, p.80 (2002). Méthodologie Navigating at Will on the Water Phase Diagram Silvio Pipolo, Mathieu Salanne, Guillaume Ferlat, Stefan Klotz, A. Marco Saitta and Fabio Pietrucci Physical Review Letters, 119, 245701 (2017). DOI:10.1103/PhysRevLett.119.245701 Also available on ArXiv (open access) Combining extended x-ray absorption fine structure with numerical simulations for disordered systems G. Ferlat, J.C. Soetens, A. San-Miguel and Ph.A. Bopp Journal of Physics: Condensed Matter, 17, S145 (2005). Remote determination of sample temperature by neutron resonance spectroscopy H. J. Stone, M. G. Tucker, Y. Le Godec, F. M. Méducin, E. R. Cope, S. A. Hayward, G. P. J. Ferlat, W. G. Marshall, S. Marnolopoulos, S. A. T. Redfern and M. T. Dove Nuclear Instruments and Methods in Physics Research A, 547, 601 (2005). Environment from the molecular level: an escience testbed project PDF (652 K) M.T. Dove, M. Calleja, J. Wakelin, K. Trachenko, G. Ferlat, P. Murray-Rust, N.H. de Leeuw, Z. Du, G.D. Price, P.B. Wilson, J.P. Brodholt, M. Alfredsson, A. Marmier, R.P. Tyer, L.J. Blanshard, R.J. Allan, K. Kleese van Dam, I.T. Todorov, W. Smith, V.N. Alexandrov, G.J. Lewis, A. Thandavan, S.M. Hasan. Proceedings of UK e-Science All Hands Meeting 2003 (EPSRC, ISBN 1-904425-11-9) pp 302-305.