Nature of the Superionic Phase Transition of Lithium Nitride from Machine Learning Force Fields

Gabriel Krenzer; Johan Klarbring; Kasper Tolborg; Hugo Rossignol; Andrew R. McCluskey; Benjamin J. Morgan; Aron Walsh

doi:10.1021/acs.chemmater.3c01271

Nature of the Superionic Phase Transition of Lithium Nitride from Machine Learning Force Fields

Gabriel Krenzer, Johan Klarbring, Kasper Tolborg, Hugo Rossignol, Andrew R. McCluskey, Benjamin J. Morgan, Aron Walsh

School of Chemistry

Research output: Contribution to journal › Article (Academic Journal) › peer-review

5 Citations (Scopus)

Original language	English
Pages (from-to)	6133-6140
Number of pages	8
Journal	Chemistry of Materials
Volume	35
Issue number	15
DOIs	https://doi.org/10.1021/acs.chemmater.3c01271
Publication status	Published - 8 Aug 2023

Bibliographical note

Funding Information:
G.K. thanks Abel Carreras for support using DYNAPHOPY and Samuel W. Coles and Chang-Eun Kim for helpful discussions. G.K. and A.W. acknowledge the Faraday Institution for funding a PhD studentship (faraday.ac.uk; EP/S003053/1), grant number FIRG025. J.K. acknowledges support from the Swedish Research Council (VR) program 2021-00486. K.T. acknowledges support from the Eric and Wendy Schmidt AI in Science Postdoctoral Fellowship, a Schmidt Futures program. H.R. acknowledges the Irish Research Council for financial support of a PhD studentship as part of the Irish Research Council Advanced Laureate Award (IRCLA/2019/127). B.J.M. acknowledges support from the Royal Society (Grants UF130329 and URF/R/191006). We are also grateful to the UK Materials and Molecular Modelling Hub for computational resources, which is partially funded by EPSRC (EP/P020194/1).

Publisher Copyright:
© 2023 The Authors. Published by American Chemical Society.

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title = "Nature of the Superionic Phase Transition of Lithium Nitride from Machine Learning Force Fields",

author = "Gabriel Krenzer and Johan Klarbring and Kasper Tolborg and Hugo Rossignol and McCluskey, {Andrew R.} and Morgan, {Benjamin J.} and Aron Walsh",

note = "Funding Information: G.K. thanks Abel Carreras for support using DYNAPHOPY and Samuel W. Coles and Chang-Eun Kim for helpful discussions. G.K. and A.W. acknowledge the Faraday Institution for funding a PhD studentship (faraday.ac.uk; EP/S003053/1), grant number FIRG025. J.K. acknowledges support from the Swedish Research Council (VR) program 2021-00486. K.T. acknowledges support from the Eric and Wendy Schmidt AI in Science Postdoctoral Fellowship, a Schmidt Futures program. H.R. acknowledges the Irish Research Council for financial support of a PhD studentship as part of the Irish Research Council Advanced Laureate Award (IRCLA/2019/127). B.J.M. acknowledges support from the Royal Society (Grants UF130329 and URF/R/191006). We are also grateful to the UK Materials and Molecular Modelling Hub for computational resources, which is partially funded by EPSRC (EP/P020194/1). Publisher Copyright: {\textcopyright} 2023 The Authors. Published by American Chemical Society.",

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doi = "10.1021/acs.chemmater.3c01271",

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AU - Krenzer, Gabriel

AU - Klarbring, Johan

AU - Tolborg, Kasper

AU - Rossignol, Hugo

AU - McCluskey, Andrew R.

AU - Morgan, Benjamin J.

AU - Walsh, Aron

N1 - Funding Information: G.K. thanks Abel Carreras for support using DYNAPHOPY and Samuel W. Coles and Chang-Eun Kim for helpful discussions. G.K. and A.W. acknowledge the Faraday Institution for funding a PhD studentship (faraday.ac.uk; EP/S003053/1), grant number FIRG025. J.K. acknowledges support from the Swedish Research Council (VR) program 2021-00486. K.T. acknowledges support from the Eric and Wendy Schmidt AI in Science Postdoctoral Fellowship, a Schmidt Futures program. H.R. acknowledges the Irish Research Council for financial support of a PhD studentship as part of the Irish Research Council Advanced Laureate Award (IRCLA/2019/127). B.J.M. acknowledges support from the Royal Society (Grants UF130329 and URF/R/191006). We are also grateful to the UK Materials and Molecular Modelling Hub for computational resources, which is partially funded by EPSRC (EP/P020194/1). Publisher Copyright: © 2023 The Authors. Published by American Chemical Society.

PY - 2023/8/8

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UR - https://doi.org/10.1021/acs.chemmater.3c01271

U2 - 10.1021/acs.chemmater.3c01271

DO - 10.1021/acs.chemmater.3c01271

M3 - Article (Academic Journal)

SN - 0897-4756

VL - 35

SP - 6133

EP - 6140

JO - Chemistry of Materials

JF - Chemistry of Materials

IS - 15

ER -

Nature of the Superionic Phase Transition of Lithium Nitride from Machine Learning Force Fields

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