A multiscale generative model to understand disorder in domain boundaries.

ABSTRACT: A continuing challenge in atomic resolution microscopy is to identify significant structural motifs and their assembly rules in synthesized materials with limited observations. Here, we propose and validate a simple and effective hybrid generative model capable of predicting unseen domain boundaries in a potassium sodium niobate thin film from only a small number of observations, without expensive first-principles calculations or atomistic simulations of domain growth. Our results demonstrate that complicated domain boundary structures spanning 1 to 100 nanometers can arise from simple interpretable local rules played out probabilistically. We also found previously unobserved, significant, tileable boundary motifs that may affect the piezoelectric response of the material system, and evide

SUBMITTER: Dan J 

PROVIDER: S-EPMC10584341 | biostudies-literature | 2023 Oct

REPOSITORIES: biostudies-literature