Six new transformation pathways connecting simple crystal structures and common intermetallic crystal structures

Continuous pathways that connect different crystal structures can play a crucial role in determining the mechanisms with which structural phase transformations occur. The number of known connecting metallic phases, such as Bain path and Burgers path, are limited. Here we discover six new BCC, FCC, HCP ω to more complex intermetallic compound structures. High throughput first-principles calculations over 600 binary AnBm compounds having compositions n:m 1:1, 2:1 3:1 show newly discovered be initiated result dynamical instabilities precursor phase. by specific orderings A B atoms sites simpler parent We find large difference atomic radii between constituents alloy is common trigger these instabilities. results this study have important implications for solid-state nucleation suggest systematic approaches discovered, especially high dimensional composition spaces.