Project Description

In this project, we are developing a systematic framework for studying multi-principal element high entropy alloys (HEAs). The field of HEAs was first formally introduced in 2004 and since then has attracted much interest from the research community due to their interesting properties such as improved high-temperature stability, corrosion resistance, and radiation resistance compared to conventional alloys. While the massive compositional search spaces of HEAs offer exciting opportunities for tailoring their properties to given applications, they have also been the main obstacle hindering the full exploration of HEAs. Computational methods of studying and characterizing HEAs have thus become central to this continually growing field. In this project, we are combining computational thermodynamics from the calculation of phase diagrams (CALPHAD) method and mechanics from first principles density functional theory (DFT) to develop a systematic methodology for studying HEAs. More specifically, we are applying the developed framework to study the CoCrFeNiTi HEA system, however, the methods used can be extended to other HEA systems of interest. A main goal of the work is to be able to computationally identify favorable HEA compositions prior to resorting to often expensive and time-consuming experiments for a more efficient and effective alloy design process.

Collaborators

Dr. Hanadi Salem (The American University in Cairo, Egypt) and Dr. Moataz Attallah (University of Birmingham, UK)