Modifier clustering and avoidance principle in borosilicate glasses: A molecular dynamics study

Mengyi Wang, Morten Mattrup Smedskjær, John C. Mauro, Mathieu Bauchy

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Resumé

Oxide glasses are typically described as having a random, disordered skeleton of network-forming polyhedra that are depolymerized by network-modifying cations. However, the existence of local heterogeneity or clustering within the network-forming and network-modifying species remains unclear. Here, based on molecular dynamics simulations, we investigate the atomic structure of a series of borosilicate glasses. We show that the network-modifying cations exhibit some level of clustering that depends on composition - in agreement with Greaves' modified random network model. In addition, we demonstrate the existence of some mutual avoidance among network-forming atoms, which echoes the Loewenstein avoidance principle typically observed in aluminosilicate phases. Importantly, we demonstrate that the degree of heterogeneity in the spatial distribution of the network modifiers is controlled by the level of ordering in the interconnectivity of the network formers. Specifically, the mutual avoidance of network formers is found to decrease the propensity for modifier clustering.

OriginalsprogEngelsk
Artikelnummer044502
TidsskriftJournal of Chemical Physics
Vol/bind150
Udgave nummer4
Antal sider8
ISSN0021-9606
DOI
StatusUdgivet - 28 jan. 2019

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Borosilicate glass
avoidance
borosilicate glass
Molecular dynamics
Cations
molecular dynamics
Oxides
Spatial distribution
Glass
Atoms
Computer simulation
Chemical analysis
cations
polyhedrons
musculoskeletal system
atomic structure
echoes
spatial distribution
aluminosilicate

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Modifier clustering and avoidance principle in borosilicate glasses : A molecular dynamics study. / Wang, Mengyi; Smedskjær, Morten Mattrup; Mauro, John C.; Bauchy, Mathieu.

I: Journal of Chemical Physics, Bind 150, Nr. 4, 044502, 28.01.2019.

Publikation: Bidrag til tidsskriftTidsskriftartikelForskningpeer review

TY - JOUR

T1 - Modifier clustering and avoidance principle in borosilicate glasses

T2 - A molecular dynamics study

AU - Wang, Mengyi

AU - Smedskjær, Morten Mattrup

AU - Mauro, John C.

AU - Bauchy, Mathieu

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