Atomistic modeling of displacement cascades in La2Zr2O7 pyrochlore -: art. no. 174102

An empirical potentials molecular dynamics method was used to simulate the alpha-recoil effects in the lanthanum zirconate pyrochlore La2Zr2O7, at 350 K, where a tetravalent uranium ion was used as the primary knock-on atom with a kinetic energy of 6 keV. The displacement cascades simulations have been carried out along four different crystallographic directions. A detailed analysis indicates that the primary damage state associated with the cascades remains crystalline and consists of point defects, such as cations antisites configurations, various interstitials, and vacancies. There is no evidence for direct amorphization within the cascades. The results are consistent with experimental evidence as well as with previous theoretical work based on static calculations.