2018/06/19 by Lukáš Vlček, Maxim Ziatdinov, Vlcek, Lukas +9
Physics and Astronomy · Biochemistry, Genetics and Molecular Biology · #Quantum many-body systems #Force Microscopy Techniques and Applications #Advanced Electron Microscopy Techniques and Applications
paper · pdf · doi:10.48550/arxiv.1806.07475
Materials characterization and property measurements are a cornerstone of material science, providing feedback from synthesis to applications. Traditionally, a single sample is used to derive information on a single point in composition space, and imperfections, impurities and stochastic details of material structure are deemed irrelevant or complicating factors in analysis. Here we demonstrate that atomic-scale studies of a single nominal composition can provide information on a finite area of chemical space. This information can be used to reconstruct the material properties in a finite composition and temperature range. We develop a statistical physics-based framework that incorporates chemical and structural data to infer effective atomic interactions driving segregation in a La5/8Ca3/8MnO3 thin-film. A variational autoencoder is used to determine anomalous behaviors in the composition phase diagram. This study provides a framework for creating generative models from diverse data and provides direct insight into the driving forces for cation segregation in manganites.