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

Autor Christopher Race
en Limba Engleză Paperback – 21 noi 2014
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.
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Specificații

ISBN-13: 9783642423024
ISBN-10: 3642423027
Pagini: 320
Ilustrații: XVI, 303 p.
Dimensiuni: 155 x 235 x 17 mm
Greutate: 0.45 kg
Ediția:2011
Editura: Springer Berlin, Heidelberg
Colecția Springer
Seria Springer Theses

Locul publicării:Berlin, Heidelberg, Germany

Public țintă

Research

Cuprins

Introduction.- A Radiation Damage Cascade.- Electronic Excitations in Radiation Damage – a Review.- Theoretical Background.- Simulating Radiation Damage in Metals. A Framework for Simulating Radiation Damage in Metals.- The Single Oscillating Ion.- Semi-calssical Simulations of Collision Cascades.- The Nature of the Electronic Excitations.- The Electronic Forces.- Channelling Ions.- The Electronic Drag Force.-Concluding Remarks.- A. Selected Proofs.- B. Petrubation Theory.- C. The coupling Matrix for a Single Oscillating Ion.- D. Some Features of the Electronic Excitation Spectrum.- E. The Strain on an Inclusion due to Electronic Heating.- Bibliography.- Index.

Textul de pe ultima copertă

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.

Caracteristici

Opens up a new chapter in the simulation of irradiation damage of metals Give important new insights into the frictional effects of electrons Nominated as an outstanding contribution by Imperial College London Includes supplementary material: sn.pub/extras