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Title: Superionicity in the hydrogen storage material Li2 NH: Molecular dynamics simulations
Authors: Araújo, C.M.
Blomqvist, A.
Scheicher, R.H.
Chen, P. 
Ahuja, R.
Issue Date: 1-May-2009
Citation: Araújo, C.M., Blomqvist, A., Scheicher, R.H., Chen, P., Ahuja, R. (2009-05-01). Superionicity in the hydrogen storage material Li2 NH: Molecular dynamics simulations. Physical Review B - Condensed Matter and Materials Physics 79 (17) : -. ScholarBank@NUS Repository.
Abstract: We have employed ab initio molecular dynamics simulations in an attempt to study a temperature-induced order-disorder structural phase transformation that occurs in Li2 NH 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 Li2 NH and furthermore broaden its possible technological applications toward batteries and fuel cells. © 2009 The American Physical Society.
Source Title: Physical Review B - Condensed Matter and Materials Physics
ISSN: 10980121
DOI: 10.1103/PhysRevB.79.172101
Appears in Collections:Staff Publications

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