Aiding the design of radiation resistant materials
with multiphysics simulations of damage processes
with multiphysics simulations of damage processes
File(s)RaceEtAl-MRS-2009.pdf (1.24 MB)
Accepted version
Author(s)
Type
Conference Paper
Abstract
The design of metals and alloys resistant to radiation damage involves the physics of electronic excitations and the creation of defects and microstructure. During irradiation damage of metals by high energy particles, energy is exchanged between ions and electrons. Such non-adiabatic processes violate the Born-Oppenheimer approximation, on which all conservative classical interatomic potentials rest. By treating the electrons of a metal explicitly and quantum mechanically we are able to explore the influence of electronic excitations on the ionic motion during irradiation damage. Simple theories suggest that moving ions should feel a damping force proportional to their velocity and directly opposed to it. In contrast, our simulations of a forced oscillating ion have revealed the full complexity of this force: in reality it is anisotropic and dependent on the ion velocity and local atomic environment. A large set of collision cascade simulations has allowed us to explore the form of the damping force further. We have a means of testing various schemes in the literature for incorporating such a force within molecular dynamics (MD) against our semi-classical evolution with explicitly modelled electrons. We find that a model in which the damping force is dependent upon the local electron density is superior to a simple fixed damping model. We also find that applying a lower kinetic energy cut-off for the damping force results in a worse model. A detailed examination of the nature of the forces reveals that there is much scope for further improving the electronic force models within MD. © 2010 Materials Research Society.
Version
Accepted version
Editor(s)
Asta, M
Umantsev, A
Neugebauer, J
Date Issued
2010
Citation
MRS Proceedings, 2010, 1229E
Publisher
Cambridge University Press
Source Title
2009 MRS Fall Meeting
Conference
MRS Proceedings
Journal / Book Title
MRS Proceedings
Volume
1229E
Copyright Statement
Copyright © Materials Research Society 2010
Identifier
http://www.cmth.ph.ic.ac.uk/people/m.foulkes/pdf/papers/multiphysics.pdf
Source
2009 MRS Fall Meeting
Source Place
Boston, MA.
Publication Status
Published
Start Date
2009-11-30
Finish Date
2009-12-04
Coverage Spatial
Boston, MA.