News


New Paper on High Pressure Iron-Bismuth Intermetallic Compounds

posted Dec 29, 2016, 4:45 PM by Shane Patel

M Amsler, SS Nagavi, and C Wolverton. Prediction of superconducting iron-bismuth intermetallic compounds at high pressure. Chemical Science. 2017.

New Paper on High-throughput Design of Cathode Coating Materials for Li-ion Batteries

posted Dec 15, 2016, 9:00 AM by Shane Patel

M Aykol, S Kim, VI Hegde, D Snydacker, Z Lu, S Hao, S Kirklin, D Morgan, and C Wolverton. High-throughput computational design of cathode coatings for Li-ion batteries. Nature Communications 7, 13779 (2016).

New Paper on Over-lithiated Cobalt/Nickel Spinel Oxides for Li-ion Batteries

posted Dec 15, 2016, 8:56 AM by Shane Patel

E Lee, J Blauwkamp, FC Castro, J Wu, VP Dravid, P Yan, C Wang, S Kim, C Wolverton, R Benedek, F Dogan, JS Park, JR Croy, and MM Thackeray. Exploring Lithium-Cobalt-Nickel Oxide Spinel Electrodes for ≥3.5 V Li-Ion Cells. ACS Appl. Mater. Interfaces 8, 27720–27729 (2016).

New Paper on Discovery of a Superconducting Cu–Bi Intermetallic Compound

posted Sep 30, 2016, 8:17 AM by Shane Patel   [ updated Sep 30, 2016, 4:22 PM ]

SM Clarke, JPS Walsh, M Amsler, CD Malliakas, T Yu, S Goedecker, Y WAng, C Wolverton, DE Freedman. Discovery of a Superconducting Cu–Bi Intermetallic Compound by High-Pressure Synthesis. Angew. Chem. Int. Ed. (2016)

New Paper on Organic Dye/Graphene Hybrid Structures

posted Sep 30, 2016, 8:13 AM by Shane Patel

YS Gim, Y Lee, S Kim, S Hao, MS Kang, WJ Yoo, H Kim, C Wolverton, JH Cho. Organic Dye Graphene Hybrid Structures with Spectral Color Selectivity. Adv. Func. Matls. Vol. 26, 36. 2016. 

Tony and colleagues make the cover of Chemistry of Materials with new paper on High-Throughput Screening of Perovskites for Thermochemical Water Splitting

posted Sep 6, 2016, 12:29 PM by Shane Patel

AA Emery, JE Saal, S Kirklin, VI Hegde, C Wolverton. High-Throughput Computational Screening of Perovskites for Thermochemical Water Splitting Applications. Chem. Mater., 2016, 28 (16),pp 5621–5634.

Multiple images from the paper were chosen for the cover of the most recent issue of Chemistry of Materials. Congratulations to Tony, James, Scott, and Vinay!

"
Emery et al. employed high-throughput density functional theory to monitor the thermodynamic stability and oxygen vacancy formation energy of ABO3 perovskites from thousands of possible combinations of A and B atoms, with the aim to identify materials that can be synthesized and used for hydrogen production through solar thermochemical water splitting (see top image). Each line (bottom image) represents a stable compound while each dot is an element on either the A- or the B-site. Elements are clustered and colored by group of the periodic table. Interestingly, several unexplored compounds are predicted to be stable and present avenues for new materials synthesis and discovery."



Two new papers published on Atomistic Machine Learning

posted Sep 6, 2016, 12:08 PM by Shane Patel   [ updated Sep 6, 2016, 12:16 PM ]

L Ward, C Wolverton. Atomistic calculations and materials informatics: A review. Current Opinion in Solid State and Materials Science. 2016.

L Ward
, A Agrawal, A Choudhary, C Wolverton. A general-purpose machine learning framework for predicting properties of inorganic materials.  npj Computational Materials. 2016. 2, 16028. 

New Paper on Ultrahigh ZT factor in SnSe Thermoelectrics published in Science!

posted Sep 6, 2016, 11:59 AM by Shane Patel   [ updated Sep 6, 2016, 12:12 PM ]

LD Zhao, G Tan, S Hao, J He, Y Pei, H Chi, H Wang, S Gong, H Xu, VP Dravid, C Uher, GJ Snyder, C Wolverton, MG Kanatzidis. Ultrahigh power factor and thermoelectric performance in hole-doped single-crystal SnSe. Science 351 (6269), 141-144.

Congratulations to Shiqiang and co-authors!

New Paper on Lithium and Sodium Electrochemistry in Selenium

posted Sep 1, 2016, 10:50 AM by Shane Patel

Q Li, H Liu, Z Yao, J Cheng, T Li, Y Li, C Wolverton, J Wu, and V P Dravid. Electrochemistry of Selenium with Sodium and Lithium: Kinetics and Reaction Mechanism. ACS Nano. 2016.

Jiangang and colleagues make the cover of PRL with new paper on Ultralow Thermal Conductivity in Full Heusler Semiconductors!

posted Jul 22, 2016, 2:26 PM by Shane Patel   [ updated Jul 27, 2016, 11:55 PM by Max Amsler ]

Jiangang He, Maximilian Amsler, Yi Xia, S. Shahab Naghavi, Vinay I. Hegde, Shiqiang Hao, Stefan Goedecker, Vidvuds Ozoliņš, and Chris Wolverton Phys. Rev. Lett. 117, 046602 (2016)

An image from the paper was selected for the cover of PRL! Congratulations to Jiangang, Max, Shahab, Vinay, and Shiqiang!

"Scattering rates for three-phonon interactions for absorption (left) and emission (right) for the R Heusler semiconductor Ba2AuBi at 300 K. Horizontal axes are phonon frequencies; vertical axis is the scattering rate."

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