Landolt-Börnstein - Group III Condensed Matter

1.7.9.1 Computer simulation of low energy events

Abstract

This chapter explores temperature effects on the production of atomic defects in metals. Temperature can affect the production of atomic defects in metals by influencing the displacement process or by influencing the stability of defects. Three major thermal effects may influence the displacement process: i) shortening of replacement sequences by lattice vibrations, ii) a decrease in the energy necessary to reach the saddlepoint position in the replacement sequence, mainly due to the higher compressibility of the lattice at elevated temperatures, iii) a decrease of the recombination volume due to the additional thermal energy of the interstitial. At higher temperatures defects become mobile, which leads to recombination and clustering. These effects normally outrun the effects of temperature on the displacement process. Enhancement of the anisotropy of the displacement energy at temperatures above annealing stage I is reported for Cu (Be) and for Pt. The chapter also discusses computer simulation of atomic defect production. A large number of mutually interacting atoms is involved in the production of atomic defects by irradiation. Two computational methods are in use for studying defect production: i) Monte Carlo calculations (MC) and ii) dynamical calculations (DC). Computer simulation of low energy events concentrate on details of the displacement process (focussing, spontaneous recombination) and on the directional dependence of the displacement energy. Data of displacement energies Td along main crystallographic directions derived from molecular dynamics (MD) computer simulation are tabulated.

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Title
1.7.9.1 Computer simulation of low energy events
Book Title
Atomic Defects in Metals
In
1.7.9 Computer simulation of atomic defect production
Book DOI
10.1007/b37800
Chapter DOI
10.1007/10011948_22
Part of
Landolt-Börnstein - Group III Condensed Matter
Volume
25
Editors
  • H. Ullmaier
  • Authors
  • P. Jung
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