Room-Temperature All-solid-state Na-ion Batteries with Cl-doped Na3PS4

In collaboration with the Laboratory of Energy Storage and Conversion (LESC), we have developed a room-temperature all-solid-state rechargeable sodium-ion battery utilizing a novel Cl-doped Na3PS4 superionic conductor. The Cl-doped tetragonal Na3PS4 solid electrolyte exhibits room-temperature Na+ conductivity exceeding 1 mS/cm, and an all-solid-state TiS2/t-Na3−xPS4−xClx/Na cell utilizing this solid electrolyte can be cycled at room-temperature at…

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…

Upcoming talks at XXV International Materials Research Congress

Prof Ong and Zhenbin Wang will be giving the following talks at the upcoming XXV International Materials Research Congress held in Cancun, Mexico. Shyue Ping Ong, “Multi-Electron Polyanion Cathodes For High Energy Density Alkali-Ion Batteries”, Symposium B4. Materials and technologies for stationary electrochemical energy storage, Wed Aug 17 2016, 8:30am. Zhenbin Wang, “Discovery of Novel Narrow-Band Red Phosphors…

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…