The Modelling of Radiation Damage in Metals Using Ehrenfest Dynamics

  • Christopher Race

Part of the Springer Theses book series (Springer Theses)

Table of contents

  1. Front Matter
    Pages i-xvi
  2. Introductory Material

    1. Front Matter
      Pages 1-1
    2. Christopher Race
      Pages 3-8
    3. Christopher Race
      Pages 9-13
    4. Christopher Race
      Pages 67-100
  3. Simulating Radiation Damage in Metals

    1. Front Matter
      Pages 101-101
    2. Christopher Race
      Pages 113-131
    3. Christopher Race
      Pages 133-152
    4. Christopher Race
      Pages 153-170
    5. Christopher Peter Race
      Pages 171-187
    6. Christopher Race
      Pages 189-222
    7. Christopher Race
      Pages 223-245
    8. Christopher Race
      Pages 247-253
    9. Christopher Race
      Pages 255-297
  4. Back Matter
    Pages 299-303

About this book


Atomistic simulations of metals under irradiation are indispensable for understanding damage processes at time- and length-scales beyond the reach of experiment. Previously, such simulations have largely ignored the effect of electronic excitations on the atomic dynamics, even though energy exchange between atoms and electrons can have significant effects on the extent and nature of radiation damage. This thesis presents the results of time-dependent tight-binding simulations of radiation damage, in which the evolution of a coupled system of energetic classical ions and quantum mechanical electrons is correctly described. The effects of electronic excitations in collision cascades and ion channelling are explored and a new model is presented, which makes possible the accurate reproduction of non-adiabatic electronic forces in large-scale classical molecular dynamics simulations of metals.


Ehrenfest dynamics Electronic damping Electronic excitations Electronic forces Electronic friction Non-adiabatic effects Quantum-classical simulation Radiation damage in metals

Authors and affiliations

  • Christopher Race
    • 1
  1. 1., Department of PhysicsImperial College LondonLondonUnited Kingdom

Bibliographic information