MIT News July 18, 2024
The tendency of certain chemical motifs to be more common than others is known as chemical short-range order (SRO), and it has received substantial consideration in alloys with multiple chemical elements present in large concentrations due to their extreme configurational complexity. SRO renders solid solutions “slightly less random than completely random,” but not easily quantifiable due to the sheer number of possible chemical motifs and their subtle spatial distribution on the lattice. Researchers at MIT presented a multiscale method to predict and quantify the SRO state of an alloy with atomic resolution, incorporating machine learning techniques to bridge the gap between electronic-structure calculations and the characteristic length scale of SRO. The approach was capable of predicting SRO length scale in agreement with experimental measurements while comprehensively correlating SRO with fundamental quantities such as local lattice distortions. According to the researchers their work advances the quantitative understanding of solid-solution phases, paving the way for the rigorous incorporation of SRO length scales into predictive mechanical and thermodynamic models… read more. TECHNICAL ARTICLE
Image courtesy of the researchers.