Vibrational and structural properties of 
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 glass: Advances from a combined modeling approach

Shcheblanov, N. S.; Giacomazzi, Luigi; Povarnitsyn, M. E.; Kohara, Shinji; Martin‐Samos, Layla; Mountjoy, Gavin; Newport, Robert J.; Haworth, Richard; Richard, Nicolas; Ollier, Nadège

doi:10.1103/physrevb.100.134309

Cited by 7 publications

(9 citation statements)

References 48 publications

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“…An interesting explanation for elastic homogenization following structural compaction beyond CMT was brought forth by Leonforte 89 . Using mode-projection analysis, it was shown for some glass formers (SiO 2 90 , 91 , P 2 O 5 92 ) that the ‘boson peak’ is related to rotational (F 1 ) modes of network-forming tetrahedra. The tetrahedra may rotate in directions opposite or similar to their neighbours.…”

Section: Resultsmentioning

confidence: 99%

Vibrational disorder and densification-induced homogenization of local elasticity in silicate glasses

Benzine

Pan

Calahoo

et al. 2021

Sci Rep

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We report the effect of structural compaction on the statistics of elastic disorder in a silicate glass, using heterogeneous elasticity theory with the coherent potential approximation (HET-CPA) and a log-normal distribution of the spatial fluctuations of the shear modulus. The object of our study, a soda lime magnesia silicate glass, is compacted by hot-compression up to 2 GPa (corresponding to a permanent densification of ~ 5%). Using THz vibrational spectroscopic data and bulk mechanical properties as inputs, HET-CPA evaluates the degree of disorder in terms of the length-scale of elastic fluctuations and the non-affine part of the shear modulus. Permanent densification decreases the extent of non-affine elasticity, resulting in a more homogeneous distribution of strain energy, while also decreasing the correlation length of elastic heterogeneity. Complementary 29Si magic angle spinning NMR spectroscopic data provide a short-range rationale for the effect of compression on glass structure in terms of a narrowing of the Si–O–Si bond-angle and the Si–Si distance.

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Section: Resultsmentioning

confidence: 99%

Vibrational disorder and densification-induced homogenization of local elasticity in silicate glasses

Benzine

Pan

Calahoo

et al. 2021

Sci Rep

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“… a N is the number of atoms in the simulation cell. For P 2 O 5 models, the data are taken from ref . …”

Section: Resultsmentioning

confidence: 99%

“…In this section, we discuss the oxygen-vacancy-related EPR centers in P 2 O 5 using the models generated in ref . The results obtained are not only interesting for the investigation of paramagnetic defects in P 2 O 5 but also constitute a helpful benchmark for the EPR centers in sodium phosphate glasses, which is exploited in the next section.…”

Section: Resultsmentioning

confidence: 99%

“…EPR g tensor calculations were performed using a convergence threshold of 5 × 10 –14 Ry 2 for the diagonalization and for Green’s function solver of the QE-GIPAW module. We also investigate the oxygen-vacancy paramagnetic centers in two recently generated models of vitreous P 2 O 5 , both consisting of a 112-atom supercell with 32 regular corner-sharing PO 4 tetrahedral units. Moreover, for dedicated comparisons, configurations of the P 1 center in silica ( i.e.…”

Section: Methodsmentioning

confidence: 99%

“…By incorporating alkali modifiers, such as Na 2 O, into a P 2 O 5 matrix, one can change the short- and intermediate-range order by inducing a further depolymerization of the network. − As a consequence, the concentration ratio Q 2 / Q 3 increases with the alkali content (see also refs − for first-principles calculations). Consistently, the network of the Na 2 O–P 2 O 5 (or NaPO 3 ) glass, which is stoichiometric in the ratio between P and the alkali modifier Na 2 O, is regarded as to be based on Q 2 units only, − at variance with the ideal network topology of pure P 2 O 5 glass, which is based on Q 3 units only …”

Section: Introductionmentioning

confidence: 99%

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Paramagnetic Intrinsic Point Defects in Alkali Phosphate Glasses: Unraveling the P₃ Center Origin and Local Environment Effects

et al. 2021

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In this work, we carry out a first-principles investigation of intrinsic paramagnetic point defects in P 2 O 5 and in Na 2 O−P 2 O 5 glasses as a representative of alkali phosphate glasses. Glass models are generated by combining classical molecular dynamics and Monte Carlo simulations and validated by comparing their corresponding structure factors with the available X-ray and neutron scattering experiments. We use density functional theory to calculate the electron paramagnetic resonance parameters for a large set of paramagnetic oxygen-vacancy configurations. Our investigation, also by unveiling the effect of the local environment and disorder on the hyperfine tensor, enables us to propose a new model for the much debated P 3 center. In particular, we establish the occurrence of two variants, which we name P 3 a and P 3 b centers, that are instrumental to explaining the experimental shifts of the hyperfine splittings observed in alkali phosphate glasses as a function of the alkali content x in the phosphate glass. Our scenario predicts that for low to intermediate alkali contents (0 < x < 50%), a mixture of P 1 and P 3 a centers should be generated under irradiation. For x > 50%, essentially only P 3 a and P 3 b centers would be generated, while P 1 will be absent. Therefore, our findings, by providing an improved mapping of P centers in phosphate glasses, pave the way for fine-controlling/tuning the optical absorption in a wide range of technological applications.

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High power tunable Raman fiber laser at 1.2 μm waveband

Zhang,

Xu,

Liang

et al. 2024

Front. Optoelectron.

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Development of a high power fiber laser at special waveband, which is difficult to achieve by conventional rare-earth-doped fibers, is a significant challenge. One of the most common methods for achieving lasing at special wavelength is Raman conversion. Phosphorus-doped fiber (PDF), due to the phosphorus-related large frequency shift Raman peak at 40 THz, is a great choice for large frequency shift Raman conversion. Here, by adopting 150 m large mode area triple-clad PDF as Raman gain medium, and a novel wavelength-selective feedback mechanism to suppress the silica-related Raman emission, we build a high power cladding-pumped Raman fiber laser at 1.2 μm waveband. A Raman signal with power up to 735.8 W at 1252.7 nm is obtained. To the best of our knowledge, this is the highest output power ever reported for fiber lasers at 1.2 μm waveband. Moreover, by tuning the wavelength of the pump source, a tunable Raman output of more than 450 W over a wavelength range of 1240.6–1252.7 nm is demonstrated. This work proves PDF’s advantage in high power large frequency shift Raman conversion with a cladding pump scheme, thus providing a good solution for a high power laser source at special waveband. Graphical Abstract

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Vibrational and structural properties of P2O5 glass: Advances from a combined modeling approach

Abstract: The version in the Kent Academic Repository may differ from the final published version. Users are advised to check http://kar.kent.ac.uk for the status of the paper. Users should always cite the published version of record.

Cited by 7 publications

References 48 publications

Vibrational disorder and densification-induced homogenization of local elasticity in silicate glasses

Vibrational disorder and densification-induced homogenization of local elasticity in silicate glasses

Paramagnetic Intrinsic Point Defects in Alkali Phosphate Glasses: Unraveling the P₃ Center Origin and Local Environment Effects

High power tunable Raman fiber laser at 1.2 μm waveband

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Vibrational and structural properties of P2O5 glass: Advances from a combined modeling approach

Abstract: The version in the Kent Academic Repository may differ from the final published version. Users are advised to check http://kar.kent.ac.uk for the status of the paper. Users should always cite the published version of record.

Cited by 7 publications

References 48 publications

Vibrational disorder and densification-induced homogenization of local elasticity in silicate glasses

Vibrational disorder and densification-induced homogenization of local elasticity in silicate glasses

Paramagnetic Intrinsic Point Defects in Alkali Phosphate Glasses: Unraveling the P3 Center Origin and Local Environment Effects

High power tunable Raman fiber laser at 1.2 μm waveband

Contact Info

Product

Resources

About

Paramagnetic Intrinsic Point Defects in Alkali Phosphate Glasses: Unraveling the P₃ Center Origin and Local Environment Effects