Year: 2008
Type: article
Abstract: The crystal structure, thermodynamic stability and electronic structure of the 75 filled and unfilled skutterudite compounds M x Co 4- y Fe y P 12 , with M being La, Y and Sc, x = {0, 0.125, 0.25, 0.50, 1} and y ={0, 1, 2, 3, 4} are predicted from periodic density functional calculations. The rattling amplitude of the filling atom M , which is important for the thermal conductivity of the compounds, is found to depend mostly on the type of filling element and only to a small extent on the filling fraction, or the fraction of Fe in the structure. The calculated ground state stabilities show that none of the Sc-filled skutterudites are thermodynamically stable at 0 K, while the only stable combination of x and y among the studied Y-filled ones is YCoFe 3 P 12 . The La-filled skutterudites, on the other hand, are thermodynamically stable in a variety of combinations, with maximum stability when y =3 x , that is three Fe atoms per filling atom. Based on the calculated electronic structure we also expect filled skutterudites with y =3 x to be most interesting for thermoelectric applications.
Source: New Journal of Physics
Authors: K Mangersnes, O M Løvvik, Ø Prytz
Institutions: University of Oslo, Institute for Energy Technology
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: gold
Estimated APC paid: $2,610
OpenAlex ID: W2019718820