The Modelling of Radiation Damage in Metals Using Ehrenfest Dynamics (Springer Theses)

Race, Christopher

ISBN 10: 3642423027 / ISBN 13: 9783642423024

Published by Springer, 2014

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Bibliographic Details

• Title: The Modelling of Radiation Damage in Metals Using Ehrenfest Dynamics (Springer Theses)
• Publisher: Springer
• Publication Date: 2014
• Language: English
• ISBN 10: 3642423027
• ISBN 13: 9783642423024
• Binding: Soft cover
• Condition: New

About this title

Synopsis

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 channeling 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.

From the Back Cover

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.