Chapter 1 Use of atomic displacement parameters in thermoelectric materials research

A new structure-property relationship is discussed that links atomic displacement parameters and the lattice thermal conductivity of clathrate-like compounds. For many clathratelike compounds in which one of the atom types is weakly bound and "rattles" within its atomic cage, it is demonstrated that room temperature ADP information can be used to estimate the room temperature lattice thermal conductivity, the vibration frequency of the "rattler", and the temperature dependence of the heat capacity. X-ray and neutron diffraction crystallographic data, reported in the literature, are used to apply this analysis to several promising classes of thermoelectric materials.