Atomistic study of rare-earth compounds

Abstract

Pair potentials based on ab initio calculation are used to simulate the structural properties of R2Fe17 (R = Y, Ce, Pr, Nd, Sm, Gd, Tb, Dy, Ho, Er, Tm, Lu). The calculated lattice constants of R2Fe17 (R = Ce, Pr, Nd, Sm) with Th2Zn17 structure and R2Fe17 (R = Y, Ho, Er, Tm, Lu) with Th2Ni17 structure are in good agreement with experiment. The site… (More)

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