Probing vibrational modes in silica glass using inelastic neutron scattering with mass contrast

Haworth, Richard; Mountjoy, Gavin; Corno, Marta; Ugliengo, Piero; Newport, Robert J.

doi:10.1103/physrevb.81.060301

Cited by 17 publications

(13 citation statements)

References 24 publications

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“…There is a weak dipole component from bond polarization effects, so it will not be prominent in IR absorption, but easily detectable by neutron measurements of impact scattering (see Extended Data Fig. 4) 28 . The spatial resolution of the SiO2 peaks was explored by performing EELS linescans across a SiO2/Si interface.…”

Section: Inelastic Neutron Scattering (Extended Datamentioning

confidence: 99%

Vibrational spectroscopy at atomic resolution with electron impact scattering

et al. 2019

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Atomic vibrations control all thermally activated processes in materials including ionic, atomic and electron diffusion, heat transport, phase transformations and surface chemical reactions. The jump frequency characterizing thermally activated processes is of great practical importance and is determined by the local phonon and molecular vibrational modes of the system. Atomic and molecular heterogeneities and defects such as vacancies, interstitials, dislocations and grain boundaries often regulate kinetic pathways and are associated with vibrational modes which are substantially different from bulk modes. High spatial resolution vibrational spectroscopy is required to probe these defect modes.Recent developments in aberration corrected, monochromated, scanning transmission electron microscopy (STEM) have enabled nanoscale probing of vibrational modes via electron energy-loss spectroscopy (EELS) 1,2 . Nanoscale vibrational spectroscopy is already impacting a wide range of important scientific problems such as measurement of surface and bulk vibrational excitations in MgO nanocubes 3 , probing hyperbolic phonon polaritons in nanoflakes of hBN 4 , measuring temperature in nanometer-sized areas with 1°K precision 5,6 and determining phonon dispersion in nanoparticles 7 . The delocalized nature of certain vibrational signals allows damagefree nanoscale detection for a variety of organic and inorganic material-systems 8-11 . This progress has been impressive, however, to date there have been no experimental methods to spectroscopically probe individual vibrational modes in materials with atomic resolution. Theoretical treatments have explored the question of spatial resolution 12,13 with some treatments suggesting that atomic resolution vibrational EELS should be possible [14][15][16] . Here we demonstrate atomic resolution vibrational spectroscopy in STEM for signals predominantly excited by impact scattering. The resulting order of magnitude advance in spatial resolution will

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Section: Inelastic Neutron Scattering (Extended Datamentioning

confidence: 99%

Vibrational spectroscopy at atomic resolution with electron impact scattering

et al. 2019

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“…280,[288][289][290] The key point within the present context is how to move from silica bulk to surfaces, as the properties of the latter are the relevant ones when adsorption of (bio)molecules is considered.…”

Section: The Periodic Boundary Conditions Approachmentioning

confidence: 99%

Silica Surface Features and Their Role in the Adsorption of Biomolecules: Computational Modeling and Experiments

et al. 2013

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“…In Figure 2 we compare the experimental (black solid lines) and classical molecular dynamics derived (red dotted data collected by the current authors using the MARI instrument installed at the ISIS facility [18]. Surprisingly, [4], DC [5], and PMMCS [6] interatomic pair potentials.…”

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confidence: 99%

Selecting reliable interatomic potentials for classical molecular dynamics simulations of glasses: The case of amorphous SiO2

Afify

Mountjoy

Haworth

2017

Computational Materials Science

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This paper presents an approach to judge the quality of classical interatomic potentials used in molecular dynamics simulations of glasses. The static structure and dynamical properties of amorphous SiO 2 were simulated by classical molecular dynamics using a series of well known interatomic potentials. Theoretical X-ray and neutron structure factors and effective neutron-weighted vibrational density of states of amorphous SiO 2 were computed from the obtained atomistic configurations and quantitatively compared to experimental results. The interatomic potential which best reproduced the experimental X-ray and neutron scattering data severely failed to reproduce the experimental vibrational density of states of amorphous SiO 2 . It is found that only the potential developed by van Beest, Kramer, and van Santen (BKS) was able to adequately reproduce both static structure and dynamical properties of amorphous SiO 2 . Thus, the fact that an interatomic potential is able to properly reproduce static structures of amorphous systems should not be considered as a basis to use this potential to simulate other properties of these systems.

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Probing vibrational modes in silica glass using inelastic neutron scattering with mass contrast

Abstract: . (2010) Probing vibrational modes in silica glass using inelastic neutron scattering with mass contrast.Physical Review B -Condensed Matter and Materials Physics, 81 (6).

Cited by 17 publications

References 24 publications

Vibrational spectroscopy at atomic resolution with electron impact scattering

Vibrational spectroscopy at atomic resolution with electron impact scattering

Silica Surface Features and Their Role in the Adsorption of Biomolecules: Computational Modeling and Experiments

Selecting reliable interatomic potentials for classical molecular dynamics simulations of glasses: The case of amorphous SiO2

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