Simulations of threshold displacement in beryllium

ML Jackson and PCM Fossati and RW Grimes, JOURNAL OF APPLIED PHYSICS, 120, 045903 (2016).

DOI: 10.1063/1.4958974

Atomic scale molecular dynamics simulations of radiation damage have been performed on beryllium. Direct threshold displacement simulations along a geodesic projection of directions were used to investigate the directional dependence with a high spatial resolution. It was found that the directionally averaged probability of displacement increases from 0 at 35 eV, with the energy at which there is a 50% chance of a displacement occurring is 70 eV and asymptotically approaching 1 for higher energies. This is, however, strongly directionally dependent with a 50% probability of displacement varying from 35 to 120 eV, with low energy directions corresponding to the nearest neighbour directions. A new kinetic energy dependent expression for the average maximum displacement of an atom as a function of energy is derived which closely matches the simulated data. (C) 2016 Author(s).

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