Hydrogen mean force and anharmonicity in polycrystalline and amorphous ice

Parmentier, Alexandra; Romanelli, Giovanni; Shephard, Jacob J.; Salzmann, Christoph G.; Senesi, R.

doi:10.1007/s11467-017-0724-4

Cited by 9 publications

(11 citation statements)

References 43 publications

(88 reference statements)

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“…, one can relate M 2 s to the force-constant of a 'nano-spring' representing the binding force of the confining potential of the recoiling nucleus of mass M. It is important to note that the concept of the NMD width allows us here to effectively replace the whole set of QHOs constituting a pVDoS for a given atomic species of mass M with a single QHO having an effective frequency ω M that is centred at the centre-of-gravity of Boltzmann population-weighted pVDoS. In this mean-field picture, the value of the average force constant, k, can be obtained from the value of an NMD width by employing the theory of the mean force function (MF) [29].…”

Section: Recalling Thatmentioning

confidence: 99%

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Nanocomposite materials as observed by mass-selective neutron spectroscopy

Krzystyniak,

Romanelli,

Grabowska

et al. 2024

J. Phys. Commun.

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This work provides a current, critical view of the application of MAss-selective Neutron SpEctroscopy (MANSE) to nanocomposite materials. MANSE is aunique technique made possible owing to the existence of the pulsed neutron sources.At present, the only operating MANSE spectrometer in the world, VESUVIO, islocated at the ISIS Neutron and Muon Source in the UK. We start by providing abrief description of the neutron Compton scattering, the anatomy of a mass-selectiveneutron spectrometer, and the experimental data treatment. We continue by brieﬂyoutlining the main quantum mechanical concepts, models and approximations relevantboth to the ab initio prediction and experimental measurement of main MANSEobservables. Next, we present several recent exemplars chosen to highlight the use ofMANSE in the ﬁeld of nanocomposites. Our examples include, in chronological order,encapsulated nanoparticles in amorphous silica gel, bioactive glass-ionomer cement,Cu-Ti-C composites, and sodium carboxymethyl starch-based binders in the presenceof a mineral matrix. We close by providing our view of the ongoing and futurechallenges and opportunities in the mass-selective neutron investigation of NQEs innanocomposite materials.

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Section: Recalling Thatmentioning

confidence: 99%

“…In the case of an isotropic harmonic potential, the MF is linear with atomic displacement, with force constant magnitude k for a nucleus of mass M at temperature T given by [29]:…”

Section: Recalling Thatmentioning

confidence: 99%

Nanocomposite materials as observed by mass-selective neutron spectroscopy

Krzystyniak,

Romanelli,

Grabowska

et al. 2024

J. Phys. Commun.

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“…The values of the average force constants k a were obtained from the NMD widths s a employing the theory of the mean force function (MF) [53]. In the case of an isotropic harmonic potential, the MF is linear with atomic displacement, with the force constant magnitude k a for a nucleus of mass m a at temperature T given by [53]:…”

Section: Modellingmentioning

confidence: 99%

“…The standard deviations (widths) of NMDs are proportional to the Boltzmann population-weighted first moments of the atom-projected vibrational densities of states (apVDOSs), and the variances of NMDs can be used to obtain the values of vibrational zero-point energies (ZPEs) [49][50][51][52]. Moreover, as recently shown [53], the NMD widths can be related to effective interatomic force constants, and thus DINS can be employed to study force constant disorder [54,55].…”

Section: Introductionmentioning

confidence: 99%

Force constant disorder in the Ni₄₄Nb₅₆ bulk metallic glass as observed by deep inelastic neutron scattering augmented by isotopic substitution

et al. 2022

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In this work, the force-constant disorder in nickel-niobium metallic glass, Ni44Nb56, was studied using the deep inelastic neutron scattering (DINS) technique augmented by isotopic substitution. The distributions of DINS observables (the nuclear kinetic energies, the width of the nuclear momentum distributions, and the effective force constants) were measured in Ni44Nb56 and compared with their counterparts obtained from ab initio harmonic lattice (HLD) simulations for the crystalline forms of nickel, niobium, and the NiNb crystal and from the reverse Monte Carlo (RMC) simulations augmented by effective force fields performed for Ni44Nb56. The force-constant distribution of nickel, obtained from the analysis of the results of the DINS experiments, was found to be two times broader than its counterparts estimated based on the HLD and RMC simulations. In the case of niobium, the force-constant distribution inferred from the DINS experiments is estimated to be an order of magnitude broader than the ab initio HLD prediction in the NiNb crystal. Moreover, no disorder-induced softening (with respect to its crystalline counterparts) of the effective force constants of Ni and Nb in Ni44Nb56 was observed. The lack of disorder-induced softening in Ni44Nb56 is consistent with the correlation between the short-range order, defined by the average coordination number and the interatomic distances, and the magnitudes of the effective force constants. The obtained results are consistent with a picture, whereby disorder induces symmetrical broadening of phonon dispersion curves, and phonon softening is limited to low-energy modes carrying negligible amounts of nuclear kinetic energy. The obtained results have important ramifications for engineering the properties of bulk metallic glasses.

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“…In this context, the description of the T -dependent structure of water in terms of the HB properties (life-time, strength, length and angular distri- This paper presents a combined NCS and NMR study of the local order in water in a broad temperature interval from the critical region to the deep supercooled phase. New NCS measurements have been performed in a T range around T * ≃ 315 K. NCS, also known as deep inelastic neutron scattering (DINS), is a unique technique to measure the ground-state dynamics of atomic nuclei [39], routinely used to derive the hydrogen momentum distribution, n(p), and hydrogen mean kinetic energy, ⟨E K ⟩ in liquid water [40] and ice [41,42], heavy water [43], and water confined in porous materials [44,45]. These physical quantities provide information on the local environment of the H nucleus in the HB network [46].…”

Section: Introductionmentioning

confidence: 99%

The onset of the tetrabonded structure in liquid water

Corsaro

Mallamace

Romanelli

et al. 2019

Sci. China Phys. Mech. Astron.

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Water properties are dominated by the hydrogen bond interaction that gives rise in the stable liquid phase to the formation of a dynamical network. The latter drives the water thermodynamics and is at the origin of its well known anomalies. The HB structural geometry and its changes remain uncertain and still are challenging research subjects. A key question is the role and effects of the HB tetrahedral structure on the local arrangement of neighboring molecules in water. Here the hydrogen dynamics in bulk water is studied through the combined use of Neutron Compton Scattering and NMR techniques. Results are discussed in the framework of previous studies performed in a wide temperature range, in the liquid, solid, and amorphous states. For the first time this combined studies provide an experimental evidence of the onset of the water tetrahedral network at T∼315 K, originally proposed in previous studies of transport coefficients and thermodynamical data; below this temperature the local order in water changes and the lifetime of local hydrogen bond network becomes long enough to gradually develop the characteristic tetrahedral network of water. water, neutron compton scattering, NMR

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Hydrogen mean force and anharmonicity in polycrystalline and amorphous ice

Cited by 9 publications

References 43 publications

Nanocomposite materials as observed by mass-selective neutron spectroscopy

Nanocomposite materials as observed by mass-selective neutron spectroscopy

Force constant disorder in the Ni₄₄Nb₅₆ bulk metallic glass as observed by deep inelastic neutron scattering augmented by isotopic substitution

The onset of the tetrabonded structure in liquid water

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Hydrogen mean force and anharmonicity in polycrystalline and amorphous ice

Cited by 9 publications

References 43 publications

Nanocomposite materials as observed by mass-selective neutron spectroscopy

Nanocomposite materials as observed by mass-selective neutron spectroscopy

Force constant disorder in the Ni44Nb56 bulk metallic glass as observed by deep inelastic neutron scattering augmented by isotopic substitution

The onset of the tetrabonded structure in liquid water

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Force constant disorder in the Ni₄₄Nb₅₆ bulk metallic glass as observed by deep inelastic neutron scattering augmented by isotopic substitution