Predicting temperature-dependent failure and transformation zones in 2D silica glass through quasistatic Gaussian Phase Packets
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Date
2026-01-01
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Journal Article
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Abstract
The athermal quasistatic (AQS) method is a powerful technique to study the mechanical behavior of disordered systems. However, its applicability is limited to temperatures near zero, where thermal activation is unlikely. In this work, we extend the AQS method to finite temperatures, based on a formulation that describes atoms as temperature-dependent Gaussian packets (GPPs) in phase space under quasistatic conditions, equivalent to minimum free energy conditions. This framework is used to study the effect of temperature on the onset of inelasticity and fracture in amorphous two-dimensional silica glass approaching quasistatic conditions under uniaxial tensile loading. An important characteristic of this formulation is the directional dependence of the variance of each Gaussian packet in configuration space, making this formulation an inexpensive and accurate predictor of zones prone to atomic-scale rearrangements, both in the undeformed state and (with increasing accuracy) as the deformation progresses. This method is also shown to accurately capture the thermal expansion of the disordered material. Furthermore, combining the GPP description with Metropolis sampling predicts the effect of temperature on the onset of fracture of the material, which is validated through MD simulations at strain rates as low as 10⁴s⁻¹. The presented framework provides a valuable technique for studying the nonlinear mechanics of disordered materials at finite temperature and for predicting local rearrangement zones in disordered solids efficiently without the need for expensive MD simulations.
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published
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Journal / series
Volume
448, Part B
Pages / Article No.
118482
Publisher
Elsevier
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Subject
Atomistics; Multiscale modeling; Disordered solid; Stress-strain curve; Thermal expansion; Silica glass
Organisational unit
09600 - Kochmann, Dennis / Kochmann, Dennis
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Funding
770754 - Decoding the Mechanics of Metals by Coarse-Grained Atomistics (EC)