Journal
PHILOSOPHICAL MAGAZINE
Volume 90, Issue 7-8, Pages 863-884Publisher
TAYLOR & FRANCIS LTD
DOI: 10.1080/14786430903117141
Keywords
radiation damage; displacement cascade; self-interstitial atom cluster; shock wave; molecular dynamics
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Funding
- UK Engineering and Physical Sciences Research Council [GR/S81162/01]
- Division of Materials Sciences and Engineering and the Office of Fusion Energy Sciences
- U.S. Department of Energy [DE-AC05-00OR2272]
- Engineering and Physical Sciences Research Council [GR/S81162/01] Funding Source: researchfish
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Displacement cascades with wide ranges of primary knock-on atom (PKA) energy and mass in iron were simulated using molecular dynamics. New visualisation techniques are introduced to show how the shock-front dynamics and internal structure of a cascade develop over time. These reveal that the nature of the final damage is determined early on in the cascade process. We define a zone (termed 'spaghetti') in which atoms are moved to new lattice sites and show how it is created by a supersonic shock-front expanding from the primary recoil event. A large cluster of self-interstitial atoms can form on the periphery of the spaghetti if a hypersonic recoil creates damage with a supersonic shock ahead of the main supersonic front. When the two fronts meet, the main one injects atoms into the low-density core of the other: these become interstitial atoms during the rapid recovery of the surrounding crystal. The hypersonic recoil occurs in less than 0.1 ps after the primary recoil and the interstitial cluster is formed before the onset of the thermal spike phase of the cascade process. The corresponding number of vacancies is then formed in the spaghetti core as the crystal cools, i.e. at times one to two orders of magnitude longer. By using the spaghetti zone to define cascade volume, the energy density of a cascade is shown to be almost independent of the PKA mass. This throws into doubt the conventional energy-density interpretation of an increased defect yield with increasing PKA mass in ion irradiation.
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