Acceleration of stable interface structure searching using a kriging approach

Abstract

Crystalline interfaces have a tremendous impact on the properties of materials. Determination of the atomic structure of the interface is crucial for a comprehensive understanding of the interface properties. Despite this importance, extensive calculation is necessary to determine even one interface structure. In this study, we apply a technique called kriging, borrowed from geostatistics, to accelerate the determination of the interface structure. The atomic structure of simplified coincidence-site lattice interfaces were determined using the kriging approach. Our approach successfully determined the most stable interface structure with an efficiency almost 2 orders of magnitude better than the traditional “brute force” approach.