Structural Relationship between Negative Thermal Expansion and <?format ?>Quartic Anharmonicity of Cubic

CW Li, X Tang, JA Munoz, JB Keith, SJ Tracy… - Physical review …, 2011 - APS
CW Li, X Tang, JA Munoz, JB Keith, SJ Tracy, DL Abernathy, B Fultz
Physical review letters, 2011APS
Cubic scandium trifluoride (ScF 3) has a large negative thermal expansion over a wide
range of temperatures. Inelastic neutron scattering experiments were performed to study the
temperature dependence of the lattice dynamics of ScF 3 from 7 to 750 K. The measured
phonon densities of states show a large anharmonic contribution with a thermal stiffening of
modes around 25 meV. Phonon calculations with first-principles methods identified the
individual modes in the densities of states, and frozen phonon calculations showed that …
Cubic scandium trifluoride () has a large negative thermal expansion over a wide range of temperatures. Inelastic neutron scattering experiments were performed to study the temperature dependence of the lattice dynamics of from 7 to 750 K. The measured phonon densities of states show a large anharmonic contribution with a thermal stiffening of modes around 25 meV. Phonon calculations with first-principles methods identified the individual modes in the densities of states, and frozen phonon calculations showed that some of the modes with motions of F atoms transverse to their bond direction behave as quantum quartic oscillators. The quartic potential originates from harmonic interatomic forces in the structure of , and accounts for phonon stiffening with the temperature and a significant part of the negative thermal expansion.
American Physical Society
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