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Superionicity in the hydrogen storage material Li2NH: Molecular dynamics simulations
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2009 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 79, no 17Article in journal (Refereed) Published
Abstract [en]

We have employed ab initio molecular dynamics simulations in an attempt to study a temperature-induced order-disorder structural phase transformation that occurs in Li2NH at about 385 K. A structural phase transition was observed by us in the temperature range 300-400 K, in good agreement with experiment. This transition is associated with a melting of the cation sublattice (Li+), giving rise to a superionic phase, which in turn is accompanied by an order-disorder transition of the N-H bond orientation. The results obtained here can contribute to a better understanding of the hydrogen storage reactions involving Li2NH and furthermore broaden its possible technological applications toward batteries and fuel cells.

Place, publisher, year, edition, pages
2009. Vol. 79, no 17
Keyword [en]
ab initio calculations, bonds (chemical), hydrogen storage, lithium, compounds, molecular dynamics method, order-disorder transformations, augmented-wave method, crystal-structure, energy, diffraction, water
URN: urn:nbn:se:kth:diva-18467DOI: 10.1103/PhysRevB.79.172101ISI: 000266501100001ScopusID: 2-s2.0-66749111340OAI: diva2:336514
QC 20100525Available from: 2010-08-05 Created: 2010-08-05 Last updated: 2010-12-13Bibliographically approved

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Ahuja, Rajeev
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Applied Material Physics
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