Rigidity theory of glass: Determining the onset temperature of topological constraints by molecular dynamics

Yushu Hu, Zegao Liu, Kai Yang, N. M. Anoop Krishnan, Morten Mattrup Smedskjær, Gaurav Sant, Mathieu Bauchy*

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Abstrakt

Topological constraint theory has been extensively used to describe how the composition and structure of glasses and glass-forming melts control their properties. This approach relies on an accurate enumeration of the topological constraints acting in the atomic network. Such direct enumeration is challenging since constraints can be active or thermally-broken depending on temperature. Here, based on molecular dynamics simulations, we present a generic method aiming to predict the onset temperature below which constraints become active. We illustrate this method by considering the example of a series of binary calcium silicate glasses. We find that inter-polytope angular bond-bending constraints are associated with a lower onset temperature than intra-polytope angular constraints. Based on this, we show that the differing values of these two onset temperatures largely govern the glasses’ fictive temperature.

OriginalsprogEngelsk
Artikelnummer120614
TidsskriftJournal of Non-Crystalline Solids
Vol/bind554
Antal sider9
ISSN0022-3093
DOI
StatusUdgivet - 15 feb. 2021

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