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Title: Carbon Incorporation and Anion Dynamics as Synergistic Drivers for Ultrafast Diffusion in Superionic LiCB11H12 and NaCB11H12

Authors:
 [1];  [2];  [2];  [3];  [2];  [1];  [4];  [5];  [6]; ORCiD logo [2]
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  1. National Inst. of Standards and Technology (NIST), Gaithersburg, MD (United States); Univ. of Maryland, College Park, MD (United States)
  2. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
  3. Univ. of Antwerp (Belgium)
  4. Ural Division of the Russian Academy of Sciences, Ekaterinburg (Russian Federation)
  5. Sandia National Lab. (SNL-CA), Livermore, CA (United States)
  6. National Inst. of Standards and Technology (NIST), Gaithersburg, MD (United States)
Publication Date:
Research Org.:
National Renewable Energy Laboratory (NREL), Golden, CO (United States); Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
Sponsoring Org.:
USDOE Office of Energy Efficiency and Renewable Energy (EERE), Hydrogen and Fuel Cell Technologies Program (EE-3F); USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1425573
Alternate Identifier(s):
OSTI ID: 1422013; OSTI ID: 1542730
Report Number(s):
NREL/JA-5900-71080; LLNL-JRNL-740042
Journal ID: ISSN 1614-6832; TRN: US1802123
Grant/Contract Number:  
AC36-08GO28308; DE‐AC52‐07NA27344; DE‐AC36‐08GO28308; DE‐AC04‐94AL85000; AC52-07NA27344
Resource Type:
Accepted Manuscript
Journal Name:
Advanced Energy Materials
Additional Journal Information:
Journal Volume: 8; Journal Issue: 8; Journal ID: ISSN 1614-6832
Publisher:
Wiley
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; ab initio molecular dynamics; closo-borates; quasielastic neutron scattering; solid electrolytes; superionic

Citation Formats

Dimitrievska, Mirjana, Shea, Patrick, Kweon, Kyoung E., Bercx, Marnik, Varley, Joel B., Tang, Wan Si, Skripov, Alexander V., Stavila, Vitalie, Udovic, Terrence J., and Wood, Brandon C. Carbon Incorporation and Anion Dynamics as Synergistic Drivers for Ultrafast Diffusion in Superionic LiCB11H12 and NaCB11H12. United States: N. p., 2018. Web. doi:10.1002/aenm.201703422.
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Dimitrievska, Mirjana, Shea, Patrick, Kweon, Kyoung E., Bercx, Marnik, Varley, Joel B., Tang, Wan Si, Skripov, Alexander V., Stavila, Vitalie, Udovic, Terrence J., & Wood, Brandon C. Carbon Incorporation and Anion Dynamics as Synergistic Drivers for Ultrafast Diffusion in Superionic LiCB11H12 and NaCB11H12. United States. https://doi.org/10.1002/aenm.201703422
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Dimitrievska, Mirjana, Shea, Patrick, Kweon, Kyoung E., Bercx, Marnik, Varley, Joel B., Tang, Wan Si, Skripov, Alexander V., Stavila, Vitalie, Udovic, Terrence J., and Wood, Brandon C. Tue . "Carbon Incorporation and Anion Dynamics as Synergistic Drivers for Ultrafast Diffusion in Superionic LiCB11H12 and NaCB11H12". United States. https://doi.org/10.1002/aenm.201703422. https://www.osti.gov/servlets/purl/1425573.
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@article{osti_1425573,
title = {Carbon Incorporation and Anion Dynamics as Synergistic Drivers for Ultrafast Diffusion in Superionic LiCB11H12 and NaCB11H12},
author = {Dimitrievska, Mirjana and Shea, Patrick and Kweon, Kyoung E. and Bercx, Marnik and Varley, Joel B. and Tang, Wan Si and Skripov, Alexander V. and Stavila, Vitalie and Udovic, Terrence J. and Wood, Brandon C.},
abstractNote = {},
doi = {10.1002/aenm.201703422},
journal = {Advanced Energy Materials},
number = 8,
volume = 8,
place = {United States},
year = {Tue Feb 20 00:00:00 EST 2018},
month = {Tue Feb 20 00:00:00 EST 2018}
}
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Journal Article:
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Publisher's Version of Record
https://doi.org/10.1002/aenm.201703422
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Cited by: 58 works
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Figures / Tables:

Figure 1 Figure 1: Local repulsive carbon–cation interactions. a) Schematic of the CB11H12 − anion, showing the definitions of the angle θ relative to the C5 axis through the C atom, as well as key binding sites Ωi that describe the nearby cation distribution. b) The average distributions of Li+ (top panel)more » and Na+ (bottom panel) surrounding the CB11H12 − anions for 50 ps of AIMD at 800 K, shown as a function of θ and cation–anion radial cutoff distance r as depicted in (a). Three radial cutoffs are considered for each system. The short-range interactions are dominated by Coulombic repulsion between the cations and the C–H termination of the CB11H12 − anion and directly reflect the symmetry of the anion. Angles corresponding to sites Ωi are shown. c) The potential energy landscape associated with Li+ (top panel) and Na+ (bottom panel) as a function of distance from the anion, plotted along the angular path between the sites Ωi indicated by the black dashed line in (a). Energies are referenced to the global minimum r at Ω4.« less
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    Works referencing / citing this record:

    Dynamics of porous and amorphous magnesium borohydride to understand solid state Mg-ion-conductors
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    text, January 2020

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