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MD Refinement of Topologically Simulated Irradiation Cascades in Silica

Published online by Cambridge University Press:  21 March 2011

Xianglong Yuan ,
Vinay Pulim  and
Linn W. Hobbs
Xianglong Yuan
Affiliation:
Department of Materials Science and Engineering Massachusetts Institute of Technology, Cambridge, MA 02139, U.S.A
Vinay Pulim
Affiliation:
Laboratory for Computer Science Massachusetts Institute of Technology, Cambridge, MA 02139, U.S.A
Linn W. Hobbs
Affiliation:
Department of Materials Science and Engineering Massachusetts Institute of Technology, Cambridge, MA 02139, U.S.A
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Abstract

Refinement of several topologically generated displacement cascades in silica has been conducted using molecular dynamics (MD) simulation. Several metastable amorphous silicas with substantially different medium-range order (as characterized by ring topologies) were obtained. However, their total correlation functions were found scarcely distinguishable. Major structural reconstruction was observed when the refinement took place above a glass transition temperature, below which the cascades largely retained their original topological ring structures. Attempts are made to correlate topological ring distributions with the first sharp diffraction peak, which may in turn provide some insight into the medium range structures of irradiated silicas.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 650: Symposium R – Microstructural Processes in Irradiated Materials-2000 , 2000 , R3.45
Copyright
Copyright © Materials Research Society 2001

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References

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