Solid State Ionics, Vol.176, No.31-34, 2487-2491, 2005
Anharmonic effective pair potentials in alpha-, beta- and gamma-CuI detennined by extended X-ray absorption fine structure
The anharmonic effective pair potentials V(u) = au(2)/2 + bu(3)/3! + cu(4)/4! for I-Cu bond in gamma-,beta- and alpha-CuI have been investigated by the EXAFS technique. The EXAFS spectra near the I L3-edge were measured from 73 to 873 K. In the parameter fitting, we have directly carried out the numerical integration of EXAFS function and evaluated the precise anharmonic effective pair potentials. The effective pair potentials do not change appreciably through the phase transitions, though the extent of anharmonicity is larger in alpha-CuI than in gamma- and beta-CuI. The superionic conducting alpha-CuI has a broad interatomic potential which is similar to those in CuBr and CuCl and the displacements of cation and anion correlate strongly with each other in thermal vibration. (c) 2005 Elsevier B.V All rights reserved.
Keywords:EXAFS-condensed matter;interatomic potentials and forces;anharmonic lattice modes;ionic conduction solids;phase transitions