M-cube

Welcome to the Materials Modeling and Microscopy (M-cube) group.

Update (11/8/2024):

• All postdoctoral positions have been filled.
• We do not anticipate hiring new PhD students in Fall 2025.

Research in M-cube is focused on developing quantitative structure-property correlations in materials for energy applications. In order to do so, we use a synergistic combination of electronic structure calculations and aberration-corrected scanning transmission electron microscopy (STEM). We use the knowledge gained from this combination of theory and microscopy to design and optimize new materials with improved properties or even new functionalities. Some of the materials that we are currently interested in are complex oxides, compound semiconductors, 2D materials, and high entropy alloys for applications such as in electrocatalysis, solar cells, high-power electronics, and high-strength materials.

We use some of the fastest supercomputers, such as Stampede 2 at the Texas Advanced Computing Center, to perform the electronic structure calculations. For the atomic-resolution STEM imaging and spectroscopy, we use some of the most powerful electron microscopes, such as the Nion UltraSTEMs, at Oak Ridge National Laboratory. We collaborate extensively with materials chemists and electrochemists for synthesis and validation of the materials that we predict using theory and computation, and for subsequent atomic-structure characterization.

News

Research on 2D high-entropy alloys featured in C&EN news

October 17, 2021

John’s research on two-dimensional high entropy alloys of transition metal dichalcogenides was featured in a story on new complex alloys in the C&EN magazine. Read the story here: New complex alloys push the limits of materials If you can’t go through the paywall, you can read it here: ACS Central Science Many thanks to Neil Savage for highlighting our work.

Our work on 2D high entropy alloys is featured by WashU & popular media

July 17, 2021

John’s work on designing 2D high entropy alloys of transition metal dichalcogenides for CO2 reduction that appeared in Advanced Materials was featured in WashU Source, materialstoday, Futurity,  Phys.org and quite a few other popular media outlets. Congratulations John!

Congratulations Arashdeep!

April 21, 2021

Congratulations to Dr. Arashdeep Thind on successfully defending his thesis entitled “Rational Design and Optimization of Perovskite Semiconductors”. Arashdeep is the third PhD graduate from M-cube. He is a coauthor on 16 papers that are already published, and many more articles that are under review. Arashdeep, was the 1st student to join M-cube. After finishing his […]

Congratulations John!

April 10, 2021

Congraduation to Dr. John Cavin on successfully defending his thesis entitled “Computational design of two-dimensional transition metal dichalcogenide alloys and their applications”. John is the second PhD graduate from M-cube. Incidentally, John defended his thesis exactly one year after Dr. Steven Hartman defended his on April 8, 2020. John will move to Northwestern for a […]

Transition metal dichalcogenide alloys and electrides works featured by XSEDE

February 4, 2021

John’s work, published in Advanced Materials, entitled “Quasi‐Binary Transition Metal Dichalcogenide Alloys: Thermodynamic Stability Prediction, Scalable Synthesis, and Application” and Steven’s work, published in Journal of Materials Chemistry A, entitled “Layered electrides as fluoride intercalation anodes” were featured in XSEDE news. The electride story was also featured by other sites, including Phys.org and Futurity. Congratulations John and Steven, and Thank […]