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|Title:||Superionicity in the hydrogen storage material Li2 NH: Molecular dynamics simulations|
|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. https://doi.org/10.1103/PhysRevB.79.172101|
|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|
|Appears in Collections:||Staff Publications|
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