Sr2LiAlO4 – A novel earth-abundant phosphor with excellent color quality

Our paper on “Mining Unexplored Chemistries for Phosphors for High-Color-Quality White-Light-Emitting Diodes” has been published in Joule. Using supercomputers and data mining, we identified Sr2LiAlO4, the first known Sr-Li-Al-O quaternary crystal, as a highly promising phosphor material in low-cost, high-color-quality white LEDs. Eu2+ and Ce3+-activated Sr2LiAlO4 phosphors exhibit broad green-yellow and blue emissions, respectively, with…

Zr strengthening of MoSi2

Hui Zheng’s first paper on “Role of Zr in strengthening MoSi2 from density functional theory calculations” has just been published in Acta Materialia. MoSi2 is an important intermetallic with excellent oxidation resistance at high temperatures. However, “pesting” by oxygen limits its application at intermediate temperatures. Using DFT calculations, we show that Zr nanoparticles act as…

Probing Interfacial Reactions in All-solid-state Na-ion Batteries

Hanmei’s first paper on “Probing Solid-Solid Interfacial Reactions in All-Solid-State Sodium-ion Batteries with First Principles Calculations” has just been published in Chemistry of Materials. In this comprehensive work, we show how explicit AIMD models can lead to different predictions of interfacial reaction products from simple thermodynamic approximations. Specifically, SO4 formation is predicted to be favored…

Halide migration in Hybrid Organic-Inorganic Perovskites

Zhuoying Zhu is a proud co-author on a recent publication titled “Direct Observation of Halide Migration and its Effect on the Photoluminescence of Methylammonium Lead Bromide Perovskite Single Crystals” published in Advanced Materials. In this collaborative effort with the Fenning group@UCSD, halide ion migration and its corresponding effect on photoluminescence are observed in relation to…

Accurate Machine-learned Potential for Molybdenum

Chi’s paper on “Accurate force field for molybdenum by machine learning large materials data” has just been published in Physical Review Materials. This work addresses a crucial gap in the available force field for Mo. We will show that by fitting to the energies, forces, and stress tensors of a large DFT dataset on a…

VOPO4 polymorphs as Li/Na-ion battery cathodes

Paul’s paper titled “Comparison of the polymorphs of VOPO4 as multi-electron cathodes for rechargeable alkali-ion batteries” has just been published in Journal of Materials Chemistry A. In collaboration with the Whittingham group, we performed a systematic first principles investigation, supported by careful electrochemical characterization and published experimental data, of the relative thermodynamic stability, voltage, band gap,…

Atomate

Hanmei Tang and Iek-Heng Chu are co-authors on “Atomate: A High-Level Interface to Generate, Execute, and Analyze Computational Materials Science Workflows” just published in Computational Materials Science. This paper describes atomate, an open-source Python framework for computational materials science simulation, analysis, and design with an emphasis on automation and extensibility, that is built on top…

Effect of transition metal mixing in Layered P2 Oxides

Our work on “Effects of Transition-Metal Mixing on Na Ordering and Kinetics in Layered P2 Oxides” has just been published in Physical Review Applied. In this work by Chen Zheng and other co-authors, we systematically investigate the effects of transition-metal (TM) mixing on Na ordering and kinetics in the NaxCo1−yMnyO2 model system using DFT calculations. We show that…

Divalent-doped NASICON with high Na+ conductivity

Our work on “Divalent-doped Na3Zr2Si2PO12 Natrium Superionic Conductor: Improving the ionic conductivity via simultaneously optimizing the phase and chemistry of the primary and secondary phases” has just been published in the Journal of Power Sources. In this work co-first-authored by Mojitaba Samiee (Luo group) and Balachandran Radhakrishnan (Ong group), we show that divalent dopants with low solubility in NASICON…