How the nature of the chemical bond governs resistance to amorphization by radiation damage

Abstract

We discuss what defines a material's resistance to amorphization by radiation damage. We propose that resistance is generally governed by the competition between the short-range covalent and long-range ionic forces, and we quantify this picture using quantum-mechanical calculations. We calculate the Voronoi deformation density charges and Mulliken overlap populations of 36 materials, representative of different families, including complex oxides. We find that the computed numbers generally follow the trends of experimental resistance in several distinct families of materials: the increase (decrease) of the short-range covalent component in material's total force field decreases (increases) its resistance.