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Full Record Details
Persistent URL
http://purl.org/net/epubs/work/65265
Record Status
Checked
Record Id
65265
Title
Molecular dynamics investigation of the disordered crystal structure of hexagonal LiBH(4).
Contributors
PC Aeberhard (Oxford U.)
,
K Refson (STFC Rutherford Appleton Lab.)
,
WIF David (STFC Rutherford Appleton Lab.)
Abstract
The crystal structure of the hexagonal phase of solid lithium borohydride (LiBH(4)) is studied by ab initio molecular dynamics simulations of both the low and high-temperature phases. A temperature range of 200-535 K is simulated with the aim of characterising the disorder in the high-temperature structure in detail. The mechanism and kinetics of the reorientational motion of the borohydride units (BH(4)(-)) are determined and are consistent with published neutron scattering experiments; it is found that rotational diffusivity increases by an order of magnitude at the phase transition temperature. The average equilibrium orientation is characterised by a broad distribution of orientations, and reorientational jumps do not occur between sharply defined orientations. In addition, split positions with partial occupancy for the lithium and boron atoms are found (in agreement with previous theoretical studies), which, together with the disordered BH(4)(-) orientational distribution in equilibrium, lead to the conclusion that the correct crystallographic space group of the high-temperature phase is P6(3)/mmc rather than P6(3)mc.
Organisation
ISIS
,
STFC
,
SCI-COMP
,
SCI-COMP-TCP
Keywords
ISIS 2013
Funding Information
Related Research Object(s):
Licence Information:
Language
English (EN)
Type
Details
URI(s)
Local file(s)
Year
Journal Article
Phys Chem Chem Phys
15 (2013): 8081-8087.
doi:10.1039/c3cp44520h
2013
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