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Anubhav Jain

Researcher at Lawrence Berkeley National Laboratory

Publications -  294
Citations -  29383

Anubhav Jain is an academic researcher from Lawrence Berkeley National Laboratory. The author has contributed to research in topics: Computer science & Ion exchange. The author has an hindex of 58, co-authored 266 publications receiving 21124 citations. Previous affiliations of Anubhav Jain include University of California, Berkeley & Management Development Institute.

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Commentary: The Materials Project: A materials genome approach to accelerating materials innovation

TL;DR: The Materials Project (www.materialsproject.org) is a core program of the Materials Genome Initiative that uses high-throughput computing to uncover the properties of all known inorganic materials as discussed by the authors.
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Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis

TL;DR: The pymatgen library as mentioned in this paper is an open-source Python library for materials analysis that provides a well-tested set of structure and thermodynamic analyses relevant to many applications, and an open platform for researchers to collaboratively develop sophisticated analyses of materials data obtained both from first principles calculations and experiments.
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Voltage, stability and diffusion barrier differences between sodium-ion and lithium-ion intercalation materials

TL;DR: In this paper, the difference between Na-ion and Li-ion based intercalation chemistries in terms of three key battery properties, voltage, phase stability and diffusion barriers was compared.

Voltage, Stability and Diffusion Barrier Differences between Sodium-ion and Lithium-ion intercalation Materials

Abstract: To evaluate the potential of Na-ion batteries, we contrast in this work the difference between Na-ion and Li-ion based intercalation chemistries in terms of three key battery properties—voltage, phase stability and diffusion barriers. The compounds investigated comprise the layered AMO2 and AMS2 structures, the olivine and maricite AMPO4 structures, and the NASICON A3V2(PO4)3 structures. The calculated Na voltages for the compounds investigated are 0.18–0.57 V lower than that of the corresponding Li voltages, in agreement with previous experimental data. We believe the observed lower voltages for Na compounds are predominantly a cathodic effect related to the much smaller energy gain from inserting Na into the host structure compared to inserting Li. We also found a relatively strong dependence of battery properties on structural features. In general, the difference between the Na and Li voltage of the same structure, DVNa–Li, is less negative for the maricite structures preferred by Na, and more negative for the olivine structures preferred by Li. The layered compounds have the most negative DVNa–Li. In terms of phase stability, we found that open structures, such as the layered and NASICON structures, that are better able to accommodate the larger Na+ ion generally have both Na and Li versions of the same compound. For the close-packed AMPO4 structures, our results show that Na generally prefers the maricite structure, while Li prefers the olivine structure, in agreement with previous experimental work. We also found surprising evidence that the barriers for Na+ migration can potentially be lower than that for Li+ migration in the layered structures. Overall, our findings indicate that Na-ion systems can be competitive with Li-ion systems.
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Formation enthalpies by mixing GGA and GGA + U calculations

TL;DR: In this paper, the authors examined the shortcomings of the generalized gradient approximation (GGA) and GGA+U in accurately characterizing such difficult reactions and then outline a methodology that mixes GGA and GA+U total energies (using known binary formation data for calibration) to more accurately predict formation enthalpies.