|About this Abstract
||2023 TMS Annual Meeting & Exhibition
||Phase Stability, Phase Transformations, and Reactive Phase Formation in Electronic Materials XXII
||Ab Initio Exploration of Alloying Elements for Stabilizing η’ Nanoprecipitates in Al-Zn-Mg Alloys
||Yu-ning Chiu, Shao-yu Yen, Chung-yi Yu, Shih-kang Lin
|On-Site Speaker (Planned)
The effect of interfacial segregation has been a key factor in determining the interfacial stability and morphological evolution of nanoprecipitates. In this work, the energetics and atomic local strain hydrostatic invariant (ALSHI) of different solute segregation on η’ nanoprecipitate in Al-Zn-Mg alloy were thoroughly investigated through density functional theory (DFT) calculations. Solutes with larger atomic radius were found to preferentially segregate into extensive sites, favoring the elimination of extensive strain, while smaller solutes segregated into compressive sites to eliminate compressive strain. This suggests that the ability to remove strain from the precipitates is the main driving force for solute segregation, which is highly correlated to the atomic radius of solute atoms. On this basis, a list of solute elements favorable for strain removal and improving interfacial stability of precipitates is proposed as alloying candidates for future optimized design of Al-Zn-Mg alloys.
||Aluminum, Modeling and Simulation, Phase Transformations