We present the derivation of an interatomic potential for the iron phosphorus system based primarily on ab initio data. Transferrability in this system is extremely problematic, and the potential is intended specifically to address the problem of radiation damage and point defects in iron containing low concentrations of phosphorus atoms. Some preliminary molecular dynamics calculations show that P strongly affects point defect migration.

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 shockfront expanding from the primary recoil event. A large cluster of selfinterstitial 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 lowdensity 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.

No abstract

No abstract

No abstract