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Scott Kirklin

Research Interests

I believe that the most important challenges that society faces is the development of sustainable energy technology. Many solutions to this problem, in both energy generation and storage depend on tuning the electronic and mechanical properties of materials. To this end I am interested in the development of high-throughput computational tools for materials discovery.

Current Research

My current research interests revolve around the development of tools for creating and using high-throughput computational materials databases. These tools have been used successfully screen for several different applications. The first study, which used a pre-alpha version of these tools involved searching for Li anode materials in the family of transition metal silicides, stannides and phosphides. It was subsequently used in a much broader search for Li-O reactions involving lithium metal oxides for an interesting new reaction found by Trahey et al.

Fig. Candidate Li-M-O compounds which pass a wide range of performance filters.

In addition to electrochemical properties, I have been involved in a search for new precipitates for BCC strengthening. Using a search space of common ordered structures, we have started a search based on thermodynamic stability, lattice mismatch and abundance. Several compositions of industrial interest have already been identified, and this search paradigm is now being applied to additional structural materials.

Fig. All heusler phases summarized as stability vs lattice parameter vs the log of the annual production of the lowest production component (assumed to be proportional to cost). Lattice parameter of BCC metals shown for reference.


Although my current research is theory based, using density functional theory, my previous work was in the experimental characterization of hydrogen storage materials. I worked for Dr. D.J. Liu at Argonne National Laboratory for two years, contributing to research leading to two papers and an undergraduate thesis. My thesis documented the development of an in-house Sievert's apparatus for measuring hydrogen uptake in 100-200 mg samples in various cryogenic environments as well as at room temperature. In addition, I developed software tools to fully automate measurement and data analysis.

My undergraduate degree is a B.S. in Applied Physics, from Kettering University (formerly GMI) in Flint MI.


S Kirklin, B Meredig, C Wolverton. (2012) High‐Throughput Computational Screening of New Li‐Ion Battery Anode Materials. Advanced Energy Materials 3 (12), 252-262

S. Yuan, S. Kirklin, B. Dorney, D.J. Liu, L. Yu (2009) Nanoporous Polymers Containing Stereocontorted Cores for Hydrogen Storage. Macromolecules 42 (5), 1554-1559

J. Xia, S. Yuan, Z., S. Kirklin, B Dorney, D.J. Liu, L Yu. (2010) Nanoporous Polyporphyrin as Adsorbent for Hydrogen Storage. Macromolecules 43 (7), 3325-3330