Research

MAVENs investigates complex materials, including alloys and molecules, with a focus on energy and caloric applications.

Employing DFT and Monte Carlo simulations, we unravel the interplay between electronic structure, magnetism, thermodynamics, and symmetry in disordered systems. Our aim is to engineer materials with optimized properties, such as critical temperature ($\mathsf{T_C}$), Gibbs free energy ($\mathsf{\Delta G_H}$), and magnetic anisotropy, for applications in green hydrogen catalysis and magnetocaloric cooling.

Our research encompasses 2D molecules, disordered alloys, Heusler alloys, and MXenes.

Discover more about the paths we take to achieve our goal below:

Materials Design

The MAVENs utilizes a potent fusion of Monte Carlo and Density Functional Theory (DFT) techniques to advance the field of materials design. By employing this synergistic methodology, we are able to conduct an in-depth analysis of the fundamental properties of matter, including the atomic-level electronic structure, energies, and thermodynamics of the materials.

Materials Discovery using Machine Learning

By capitalizing on the advantages of both the DFT and the MC method, MAVENs accelerates and improves material discovery through the application of machine learning (ML). Despite the provision of precise electronic structure data by DFT, the prohibitive computational expense impedes extensive material investigation.