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Aiding the Design of Radiation Resistant Materials with Multiphysics Simulations of Damage Processes

Published online by Cambridge University Press:  31 January 2011

C. P. Race ,
D. R. Mason ,
J. Le Page ,
M. W. Finnis ,
W. M.C. Foulkes  and
A. P. Sutton
C. P. Race
Affiliation:
[email protected], Imperial College London, Department of Physics, London, United Kingdom
D. R. Mason
Affiliation:
[email protected], Imperial College London, Department of Physics, London, United Kingdom
J. Le Page
Affiliation:
[email protected], Imperial College London, Department of Physics, London, United Kingdom
M. W. Finnis
Affiliation:
[email protected], Imperial College London, Department of Materials, London, United Kingdom
W. M.C. Foulkes
Affiliation:
[email protected], Imperial College London, Department of Physics, London, United Kingdom
A. P. Sutton
Affiliation:
[email protected], Imperial College London, Department of Physics, London, United Kingdom
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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.

Keywords

radiation effectssimulationmetal
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1229: Symposium LL – Multiphysics Modeling in Materials Design , 2009 , 1229-LL03-06
Copyright
Copyright © Materials Research Society 2010

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