High Entropy Alloys & Materials - Call for Papers: Computational Modeling of High Entropy Materials

High entropy materials represent a new paradigm shift in materials design and attract ever rising interest in academia and industries on the fundamental understanding and applications. Application of the high entropy concept has been grown from alloys to ceramics, from bulk to low dimensions, and from structural to functional materials. To date, one major challenge in high entropy materials research is the lack of efficient and reliable tools to predict the composition-processing-microstructure-properties relationships among vastly unexplored compositional space as well as their dependence on temperature, pressure, and other environmental/operating conditions.

Therefore, this special issue aims to gather recent research progress in computational modeling, simulations, and artificial intelligence & machine learning (AI/ML) on materials discovery and manufacturing of high entropy materials.

Topics of interest include but are not limited to:

(1) ML models & algorithms development, ML potentials construction, and their applications

(2) Modeling and simulations: CALPHAD database development, density functional theory methods, molecular dynamics simulations, Monte Carlo simulations, finite element methods, phase field, mean field, and simulations on crystal defects (dislocations, vacancies, interstitials, grain boundaries, twins and stacking faults, etc.) and their interactions.

Submission Deadline: August 31, 2024

Guest Editor Details: 

Michael C. Gao, National Energy Technology Laboratory