Month: March 2018

Publications

Na-Solid Electrolyte Interphases

We are proud to be part of a collaborative publication with the Laboratory of Energy Storage and Conversion on “New Insights into the Interphase between the Na Metal Anode and Sulfide Solid-State Electrolytes: A Joint Experimental and Computational Study” published in ACS Applied Materials & Interfaces. This combined experimental and computational study shows that capacity fade is primarily brought about by the reaction between the Na anode and Na solid electrolytes such as Na3SbS4, Na3PS4, and Cl-doped Na3PS4, and demonstrates techniques that can be used to identify the interfacial products. Read the article here!

News, Publications, Software

Ensemble learning of X-ray Absorption Spectra

Chen’s paper on “Automated generation and ensemble-learned matching of X-ray absorption spectra” has been published in npj Computational Materials. In this work, we developed XASdb, a large database of computed reference X-ray absorption spectra (XAS), and a novel Ensemble-Learned Spectra IdEntification (ELSIE) algorithm for the matching of spectra. XASdb currently hosts more than 800,000 K-edge X-ray absorption near-edge spectra (XANES) for over 40,000 materials from the open-science Materials Project database. We will demonstrate that the ELSIE algorithm, which combines 33 weak “learners” comprising a set of preprocessing steps and a similarity metric, can achieve up to 84.2% accuracy in identifying the correct oxidation state and coordination environment. The XASdb with the ELSIE algorithm has been integrated into a web application in the Materials Project, providing an important new public resource for the analysis of XAS to all materials researchers. Finally, the ELSIE algorithm itself has been made available as part of Veidt, an open source machine learning library for materials science.

Announcements, News

Editorial Board of iScience

Prof Ong has been appointed to the Editorial Board of iScience. iScience is a new interdisciplinary, open-access journal by Cell Press that publishes basic and applied research that advances a specific field across life, physical, and earth sciences. Check out their latest articles at http://www.cell.com/iscience/home.

News

Our first PhD, Zhenbin Wang

Congratulations to Zhenbin Wang for successfully defending his PhD thesis on Mar 6! Zhenbin is the first PhD graduate from the Materials Virtual Lab. Zhenbin joined the Materials Virtual Lab in Sep 2014 from the University of Science and Technology of China. During his PhD, Zhenbin has done ground-breaking work on the design and discovery of phosphor materials for white light-emitting diodes. He has devised new ways to screen for narrow-band red-emitting phosphors, provided useful optimization insights for the β-SiAlON green phosphor, and discovered a completely novel, earth-abundant phosphor host Sr2LiAlO4 that has been confirmed experimentally. Zhenbin is also an outstanding mentor to his fellow group members, having helped guide many to their own research findings. Check out Zhenbin’s tribute video from group members and photos of the defense and celebration by clicking on the full post!