Materials Virtual Lab Retreat 2016

The Materials Virtual Lab held its first ever retreat today. We had a great day strategizing future research directions followed by a BBQ at La Jolla Shores. We officially welcome Chi Chen, Hui Zheng, and Zhuonan Lin to the group, and congratulate Richard Tran on transiting to a graduate student!

Data-driven Methods for the Study and Design of Alkali Superionic Conductors

Our article on “Data-driven First Principles Methods for the Study and Design of Alkali Superionic Conductors” has been published in  Chemistry of Materials as part of an invited Methods and Protocols special topic. In this work, we provide a detailed exposition of the first principles techniques that can be used to design alkali superionic conductors, a…

Crystalium released

We have published the world’s largest database of surface energies and Wulff shapes, dubbed Crystalium. A collaborative effort between the Materials Virtual Lab and the Materials Project, this new open-source database can help researchers design new materials for technologies in which surfaces and interfaces play an important role, such as fuel cells, catalytic converters in…

Sodium-Rich Anti-Perovskite Solid Electrolytes

In this work published in the Journal of the Electrochemical Society, we studied the effect of cold-pressing and spark-plasma sintering (SPS) processing on the Na3OBr sodium-rich anti-perovskite solid electrolytes was studied. SPS was found to reduce the interfacial impedance by 3 orders of magnitude. The much lower conductivity of Na3OBr compared to the lithium analogue…

Uniform second Li ion intercalation in solid state ε-LiVOPO4

In this follow-on work as part of the NECCESS EFRC, a combination of hard and soft x–ray photoelectron and absorption spectroscopy techniques to depth profile solid state synthesized LiVOPO4, a promising multi-electron electrode for rechargeable lithium-ion batteries. This work confirms that limited kinetics in the high voltage regime are responsible for the inability to fully…

Dopant segregation and embrittlement at Mo grain boundaries

Richard Tran and Zihan Xu published their paper on “Computational study of metallic dopant segregation and embrittlement at Molybdenum grain boundaries” in Acta Materialia. Mo and its alloys are important refractory materials for high temperature applications, but suffer from low ductility. In this work, we investigated the segregation and strengthening effects of 29 metallic dopants using DFT and…

Electronic structure descriptor for narrow-band red phosphors

Congratulations to Zhenbin on his first paper “Electronic Structure Descriptor for Discovery of Narrow-Band Red-Emitting Phosphors” in Chemistry of Materials! Narrow-band red-emitting phosphors are a critical component in phosphor-converted light-emitting diodes for highly efficient illumination-grade lighting. In this work, we report the discovery of a quantitative descriptor for narrow-band Eu2+-activated emission identified through a comparison…

Invited review on “Computational Studies of Alkali Diffusion”

Our group has recently been invited to write a comprehensive review on computational studies of solid-state alkali conductivity in rechargeable alkali-ion batteries. This article has now been published in NPG Asia Materials! Check it out at http://www.nature.com/doifinder/10.1038/am.2016.7.