Landolt-Börnstein - Group III Condensed Matter

1.7.9.3 Computer simulation of temperature effects on atomic defect production

Abstract

This chapter talks about computer simulation of temperature effects on atomic defect production. Computer simulation can be helpful to discriminate between contributions of different processes. For α-Fe, a shortening of replacement sequences by almost a factor of 3 is found at 42 K. For fcc iron, it was found that temperature rises the calculated displacement energies along the main crystallographic directions, while in some directions in the center of a crystallographic triangle, the displacement energies are lowered. Furthermore, at elevated temperatures no single displacement energy value is obtained for certain lattice direction, but rather a distribution of values. This result of a general reduction of the anisotropy of the displacement energy at elevated temperatures is at variance to experimental results. This discrepancy is probably partially due to an inadequate treatment of close Frenkel pairs in the computer calculations. Thermal motion attributed to each lattice atom is no longer feasible for binary collision approximation (BCA) studies on large cascades. In these cases, temperature effects are simulated by allowing some annealing at the end of cascade evolution. But this kind of introduction of temperature effects can be done in several different ways. More recently, computer simulations implement statistical evaluation of the spatial distribution of defects in cascades. This can give a deeper insight into the dynamics of cascade evolution.

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Title
1.7.9.3 Computer simulation of temperature effects on atomic defect production
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_24
Part of
Landolt-Börnstein - Group III Condensed Matter
Volume
25
Editors
  • H. Ullmaier
  • Authors
  • P. Jung
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