2023/03/16 by Xuyang Zhou, Zhou, Xuyang, Prince Mathews +20
Earth and Planetary Sciences · Materials Science · #FOS: Physical sciences #Machine Learning in Materials Science #Materials Science (cond-mat.mtrl-sci) #Microstructure and mechanical properties #nanoparticles nucleation surface interactions
paper · pdf · doi:10.48550/arxiv.2303.09465
openalex publication_date 2023/03/16 · openalex created_date 2023/03/19 · openalex updated_date 2026/07/28
Phase transformations and crystallographic defects are two essential tools to drive innovations in materials. Bulk materials design via tuning chemical compositions has been systematized using phase diagrams. We show here that the same thermodynamic concept can be applied to understand the chemistry at defects. We present a combined experimental and modelling approach to scope and build phase diagrams for defects. The discovery was enabled by triggering phase transformations of individual defects through local alloying, and sequentially imaging the structural and chemical changes using atomic-resolution scanning transmission electron microscopy. By observing atomic-scale phase transformations of a Mg grain boundary through Ga alloying, we exemplified the method to construct a grain boundary phase diagram using ab initio simulations and thermodynamic principles. The methodology enables a systematic development of defect phase diagrams to propel a new paradigm for materials design utilizing chemical complexity and phase transformations at defects.