<[email protected]>

Dr Jamieson Christie is Senior Lecturer in the Department of Materials at Loughborough University, where he has worked since 2015. His research interests are in the computer simulation of glass, often biomedically relevant compositions. Much of a particular glass’s suitability for a given application can be understood from a characterization of its atomic structure and Jamie has used a range of computational techniques to improve our understanding of these connections. He serves on the Basic Science and Technology Committee of the SGT, and on Technical Committee 04 of the International Commission on Glass.

Jamieson Christie

Department of Materials, Loughborough University, Loughborough, LE11 3TU, UK.

An understanding of the thermal conductivity of materials can be very helpful in optimising their use in real-world applications. Computer simulation can provide this understanding by modelling the behaviour of the glass at the atomistic level.

The Green-Kubo technique [1, 2] can be used to derive the thermal conductivity from equilibrium molecular dynamics (MD) simulations of materials. In order to do this effectively, long-timescale simulations and correct treatment of statistical uncertainties are needed. Recent work [3] on simple systems such as Lennard-Jones argon and silicon with the Tersoff potential has shown that a large number (e.g. 50-100) of multiple nanosecond simulations are necessary to obtain reliable values of thermal conductivity, due to the large variations between values obtained from individual simulations.

In this presentation, we explain our ongoing work on how these techniques can be applied to vitreous silica, as a first attempt at a more general application to amorphous systems.

[1] M. S. Green, J. Chem. Phys. 22, 398 (1954)
[2] R. Kubo, J. Phys. Soc. Jpn. 12, 570-586 (1957)
[3] Z. Wang, S. Safarkhani, G. Lin, & X. Ruan, Int. J. Heat Mass Transf, 112, 267-278 (2017)