Prediction of interface and vacancy segregation energies at silver interfaces without determining interface structures

Abstract

Abstract Interfaces play a crucial role in determining the functional and mechanical properties of materials. However, predicting interface properties is not straightforward because the atomic arrangements at the interface are different from those in the bulk. Hence, in this study, we discovered a descriptor from the bulk that helps predict the interface properties without the need to determine the interface structure. The descriptors related to the angle of elevation effectively described the structure units on both the bulk surface and optimized interface. Our model successfully predicted the interface and vacancy segregation energies at silver interfaces without using the interface structure.