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DOI: 10.1038/s41467-018-07759-w
WoS: WOS:000453441300002
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14 Citations
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The dynamics of glass-forming systems shows a multitude of features that are absent innormal liquids, such as non-exponential relaxation and a strong temperature-dependence ofthe relaxation time. Connecting these dynamic properties to the microscopic structure of thesystem is challenging because of the presence of the structural disorder. Here we usecomputer simulations of a metallic glass-former to establish such a connection. By probingthe temperature and wave-vector dependence of the intermediate scattering function wefindthat the relaxation dynamics of the glassy melt is directly related to the local arrangement oficosahedral structures: Isolated icosahedra give rise to a liquid-like stretched exponentialrelaxation whereas clusters of icosahedra lead to a compressed exponential relaxation that isreminiscent to the one found in a solid. Our results show that in metallic glass-formers thesetwo types of relaxation processes can coexist and give rise to a dynamics that is surprisinglycomple

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Structuring and degrading polymer gels via catalytic reactions. Réunion plénière du GDR SLAMM (Solliciter LA Matière Molle)

Commentaires: Site des journées du GDR http://slamm.cnrs.fr/?cat=12
Site des journées du GDR http://slamm.cnrs.fr/?cat=12

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Understanding the fracture behavior of glasses at the atomic scale is of fundamental impor-tance for improving the mechanical properties of these materials. Using an interaction potentialthat has been parametrized via ab initio calculations [1,2], we have carried out molecular dy-namics simulations in order to investigate the influences of system size, sample geometry, andstrain rate on the fracture behavior of sodium silicate glasses. In contrast to earlier simulationstudies on fracture, in which the bulk glass sample has often been put directly under stress, wehave applied here uniaxial tension to a glass sample that has stress-free surfaces, i.e. we adopta setup that is close to the one used in experiments on fracture studies. Our results show thatthe used interatomic potential captures reasonably well the brittle fracture on the nanoscale ofsilica glass and the enhanced ductility when sodium oxide is added to the glass network. Wehave found that below a critical strain rate of around 0.5/ns the stress-strain curve remainsbasically unchanged. By investigating the formation, growth and coalescence of cavities in thestrained glass samples we find that in sodium silicate glasses the formation of cavities is beingmore pronounced than in silica glass. The analysis of atomic energy, local stress and strain, andatomic displacements have confirmed the presence and the development of mechanically weakzones in the glass network, resulting in paths along which the cracks advance.A. Carré, S. Ispas, J. Horbach, and W. Kob, ”Developing empirical potentials from ab initiosimulations: The case of amorphous silica,” Comput. Mater. Sci., vol. 124, pp. 323–334, Nov.2016.S. Sundararaman, L. Huang, S. Ispas, and W. Kob, ”New optimization scheme to obtain inter-action potentials for oxide glasses”, to be sumitted (2017)

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The vibrational properties of silica glass under pressure have been intensively studied experimentally during the last four decades, in particular using Raman spectroscopy. However there are few theoretical studies of the evolution of the vibrational properties under pressure.By using a combination of classical and first principles molecular simulations, we have generated a series of structural models for amorphous silica for pressures between 0 and 12 GPa. Further, their vibrational density of states and infrared spectra have been calculated within the density functional theory framework, known to reliably predict these properties, at least at zero pressure.In this talk, we will discuss the evolution of the vibrational features (band positions and peak intensities) of our models under pressure, focusing on their correlation to the structural changes as well as to the variation of their elastic moduli.

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We propose a new scheme to parametrize effective pair potentials that can be used to simulate oxideglasses. As input data for the optimization we use the radial distribution functions of the liquid andthe vibrational density of state of the glass, both obtained from ab initio simulations, as well asexperimental data on the pressure and/or composition dependence of the density and the elasticmoduli of the glass [1].For the case of silica we find that this new scheme allows to find potentials that are significantlyaccurate than previous ones even if the functional form is the same, thus demonstrating that evensimple two-body potentials can be superior to more complex three-body potentials. We have testedthe new potential by calculating the pressure dependence of the elastic moduli and find a goodagreement with the corresponding experimental data.For binary alkali (lithium, sodium, potassium) silicate glasses, the new potentials allow to reproducethe composition dependence of both density and elastic moduli. Further, we examine thecapabilities of these potentials for studying ternary compositions containing two alkali oxides, andwe find that they are reliable even if they have been developed for binary compositions.Simplicity of the functional form also makes these potentials computationally more efficient thanpotentials with more complex functional forms, and hence more suitable for simulations involvinglarge length and/or time scales scales.[1] S. Sundararaman, L. Huang, S. Ispas, and W. Kob, ”New optimization scheme to obtaininteraction potentials for oxide glasses”, J. Chem. Phys. 148 194504 (2018)