Departmental Seminar: Integrating high-throughput computations, data mining and experimental knowledge to advance discovery of novel functional materials

by Prof Vladan Stevanović

Colorado School of Mines & National Renewable Energy Laboratory Golden, CO, USA

Wednesday 23rd November 2016

3pm – 4pm

Ramsay Lecture Theatre

The ability of first-principles computational approaches to provide access to relevant properties of materials is critical for accelerating materials discovery and design. Yet, in many instances complexity of the properties of interest renders direct first-principles calculations difficult to attain with the desired accuracy across diverse chemical spaces. A practical way of dealing with this challenge is integrating high-throughput first-principles calculations with experimental knowledge and statistical methods (data mining and machine learning). In this way, reliable and computationally tractable approaches can be achieved that are able to guide broad materials searches and identification of new and promising materials. In this talk, I will discuss our recent work in developing and applying such computational approaches to predict materials properties that were traditionally challenging to assess solely from first-principles. These efforts include: (1) developing predictive approaches to compute enthalpy of formation and Gibbs free energy of solids with the goal to predict stability of materials and to assess the existence of entirely new/unreported compounds[1], and (2) predicting formation energetics of oxygen vacancies in metal-oxides aimed to advance the search for novel materials for solar-thermal fuel cycles and fuel cells[2.3]. In both cases our recent developments provide quantitative predictions of relevant properties, which in turn enable high-throughput calculations and identification of new candidate materials.

[1] A. M. Deml, R. O’Hayre, C. Wolverton, and V. Stevanovic, Phys. Rev. B 93, 085142 (2016) [2] A. M. Deml, A. M. Holder, R. O’Hayre, C. B. Musgrave, and V. Stevanovic, J. Phys. Chem. Lett. 6, 1948 (2015) [3] A. M. Deml, V. Stevanovic, C. L. Muhich, C. B. Musgrave, and R. O’Hayre, Energy Environ. Sci. 7, 1996, (2014)