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College Park, Maryland      June 6 - 10 , 2004

M3-D5 (2:45 PM): An inelastic neutron scattering and ab initio quasiharmonic lattice dynamics study of simple alkali hydrides.

A. J. Ramirez-Cuesta (University of Reading), G. D. Barrera (University of Patagonia, Argentina)

The alkali hydrides are of great interest not only as the possibly simplest series of solids but also because of their possible use in fuel cells. Although there are several works on the lattice dynamic of lithium hydride this is not the case for the other alkali hydrides.

Though atomistic simulations have been widely used to calculate dynamic properties of solids we found that no simple interatomic potential provides a good description of the alkali hydrides.

However, presently available computer software and hardware allowed us to carry out several ab initio quasiharmonic lattice dynamics calculations for these solids over a wide range of temperatures and pressures. The results presented include dispersion curves, inelastic neutron scattering spectra and temperature dependence of lattice parameters and bulk modulae of all alkali hydrides (LiH, NaH, KH, RbH and CsH) and deuterides.

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