|About this Abstract
||3rd World Congress on High Entropy Alloys (HEA 2023)
||Prediction of Atomic Distribution in Solid Solutions via CALPHAD-based Models
||Shalini Roy Koneru, Kamal Kadirvel, Hamish Fraser, Yunzhi Wang
|On-Site Speaker (Planned)
||Shalini Roy Koneru
With the advent of HEAs, there is an increased interest over the prediction of solid solution phase properties. The atomic distribution in solid solutions, i.e., if it is truly random or not, can affect the mechanical, electrical and magnetic properties. Thus, researchers attempt to predict the atomic distributions in solid solutions through calculation of interatomic interaction energies via atomistic simulations. However, the interatomic interaction energies are also inherently present in the CALPHAD databases. Thus, we developed a CALPHAD module to predict the atomic distributions by directly utilizing the existing commercial databases. Here, we extended the de Fontaine’s theory and utilized the inverse of the Hessian of the free energy of the solid solution (in the single solid solution region above any miscibility gap) to calculate the pair correlation functions and thereby short-range order (SRO) parameters. We will demonstrate the model via SRO prediction in different binary and ternary alloys.
||Planned: Metallurgical and Materials Transactions