COMPUTATIONAL CHARACTERIZATIONS OF HIGH-ENTROPY ALLOYS
Abstract
High-entropy alloys (HEAs) have recently attracted intensive interests for their useful properties such as, work hardenability, ductility, toughness, strength under high temperature, anti-corrosion properties, etc. The essential mechanism as the origin of these useful properties is however not well clarified. The characterizations of their microscopic structures (even their stoichiometry in some cases) are not well investigated enough. The situation is actually caused by the fact that the methodologies of characterizations are not well developed for these materials. The aim of the study here is to resolve the situation by developing simulation schemes to characterize microscopic structures and to predict feasibilities of synthesis of HEAs. The study is made on our group-platform including atomic structure generator, ab intio electronic structure simulations, machine learning for materials science, phonon evaluations, and computational thermodynamics combined with each other for those purposes. The project contributes to computational design of HEAs via understanding of how such useful properties occur, which surely opens a novel way of fabricating HEAs with far increased toughness mechanically and chemically. The prediction of the stability in their synthesis is quite helpful in screening out larger possibilities of the stoichiometric combinations to save time and costs for the exploration. The machine learning recognition technique for spectroscopies not only accelerates the identification but also making it much more accurate precise beyond human/expert eyes. By adopting the ab initio approach, we will be capable of handling not only the mechanical strength but also chemical properties like corrosions.
Document Details
- Document Type
- DoD Grant Award
- Publication Date
- Aug 11, 2021
- Source ID
- FA23862014036
Entities
People
- Kenta Hongo
Organizations
- Air Force Office of Scientific Research
- Japan Advanced Institute of Science and Technology
- United States Air Force