PNNL

Abstract

Displacement energies (Ed) are fundamental parameters controlling the production of radiation damage in materials, and as such, are useful for understanding and modeling the effects of radiation on materials. These energies are not easily determined experimentally for many ceramic materials. However, advances in computational methodologies and their application to ceramic materials provide a means to determine these energies in a number of materials of interest. Although computationally intensive molecular dynamics methods can be used to determine Ed for the various cations and anions, energy minimization methods can also provide a more expedient means to obtain reasonable estimates of these energies. In this paper, the energy minimization code General Utility Lattice Program (GULP), which uses a Mott–Littleton approximation to simulate isolated defects in extended solids, is used to calculate displacement energies. The validity of using this code for these computations is established by calculating Ed for several ceramics for which these energies are known. Computational results are in good agreement with the experimental values for alumina, MgO, and ZnO. Results are also presented for two ceramic materials, zircon and spinel, for which there are little or no experimental values yet available.