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Designing Glasses with Tunable Structure and Properties by Computer Simulation

Published online by Cambridge University Press:  31 January 2011

Liping Huang ,
Fenglin Yuan  and
Qing Zhao
Liping Huang
Affiliation:
huangl5@rpi.edu, Rensselaer Polytechnic Institute, Department of Materials Science and Engineering, Troy, New York, United States
Fenglin Yuan
Affiliation:
yuanf4@rpi.edu, Rensselaer Polytechnic Institute, Department of Materials Science and Engineering, Troy, New York, United States
Qing Zhao
Affiliation:
zhaoq2@rpi.edu, Rensselaer Polytechnic Institute, Department of Materials Science and Engineering, Troy, New York, United States
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Abstract

A normal solid becomes stiffer when squeezed and softer when heated. In contrast, silica glass behaves the opposite way: its elastic moduli decrease upon compression and increase upon heating. Silica glass is also known to densify under compression and radiations. These have been long-standing mysteries in materials science. Using molecular dynamics simulation, we uncovered the structural origins of the anomalous thermo-mechanical behaviors and mechanisms of permanent densification in silica glass. Accordingly, these anomalies can be attributed to localized structural transitions, analogous to those that occur in the crystalline counterparts. The irreversible densification in silica glass is achieved through structural transition involving bond breaking and re-formation under a combination of high pressure and temperature. We further revealed that the anomalous thermo-mechanical behaviors are inherently connected to the ability of the glass to undergo permanent densification. Our computer simulations demonstrate that by processing in ways that gradually eliminates anomalous thermo-mechanical behaviors, degree of the glass to undergo densification can be eventually eradicated. This provides the conceptual foundation for the bottom-up design of new glasses with tunable structure and properties.

Keywords

simulationelastic propertiesamorphous
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1229: Symposium LL – Multiphysics Modeling in Materials Design , 2009 , 1229-LL08-08
Copyright
Copyright © Materials Research Society 2010

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