Modeling interfaces of fluorite-structure compounds using slab charge distribution

Abstract

Automated generation of reasonable atomic-level interface models, for example, at a grain boundary, is often a difficult task. The interface modeling algorithm for elementary substances based on charge densities of slab surfaces by Hinuma et al. [AIP Advances 11, 115020 (2021)] was applied to obtain Σ3 (111)/(11$$\bar 1$$) and Σ5 (310)/(3$$\bar 10$$) interface models of fluorite structure compounds reported in the ICSD database. The algorithm found only one type of in-plane rigid-body translation (RBT) in the former. In contrast, there were diverse interfaces with various RBTs in the latter; the RBT for each compound was identified by also testing a set of RBTs, given by the algorithm, from other compounds. The algorithm by Hinuma et al. can therefore be used, although with caveats, as a complementary tool to estimate the atom configuration at interfaces of compounds.

Keywords

• interface
• modeling
• first-principles calculations
• charge density distribution
• algorithm
• fluorite structure