期刊
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
卷 111, 期 42, 页码 15031-15035出版社
NATL ACAD SCIENCES
DOI: 10.1073/pnas.1410349111
关键词
sublattice melting; partial Gruneisen paramet; first principles; anharmonicity
资金
- National Basic Research Program of China (973 program) [2013CB632501]
- National Natural Science Foundation of China [11234012, 51121064, 11074074, 11204333]
- East China Normal University [239201278220051]
- Specialized Research Fund for the Doctoral Program of Higher Education [20110076110002]
- US Department of Energy [DE-FC26-04NT42278]
- General Motors
- National Science Foundation [1235535]
Understanding thermal and phonon transport in solids has been of great importance in many disciplines such as thermoelectric materials, which usually requires an extremely low lattice thermal conductivity (LTC). By analyzing the finite-temperature structural and vibrational characteristics of typical thermoelectric compounds such as filled skutterudites and Cu3SbSe3, we demonstrate a concept of part-crystalline part-liquid state in the compounds with chemicalbond hierarchy, in which certain constituent species weakly bond to other part of the crystal. Such a material could intrinsically manifest the coexistence of rigid crystalline sublattices and other fluctuating noncrystalline sublattices with thermally induced largeamplitude vibrations and even flow of the group of species atoms, leading to atomic-level heterogeneity, mixed part-crystalline partliquid structure, and thus rattling-like thermal damping due to the collective soft-mode vibrations similar to the Boson peak in amorphous materials. The observed abnormal LTC close to the amorphous limit in these materials can only be described by an effective approach that approximately treats the rattling-like damping as a resonant phonon scattering.
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