Size Dependent Debye Temperature and Total Mean Square Relative Atomic Displacement in Nanosolids under High Pressure and High Temperature

The Debye temperature and the total mean square relative atomic displacement (MSRD) of nanosolids are investigated using an atomistic model from the perspective of size dependent cohesive energy correlation. A shell−core configuration of nanosolids and the coupling contributions of energy gain cause...

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Bibliographic Details
Published in:Journal of physical chemistry. C 2010-02, Vol.114 (4), p.1805-1808
Main Authors: Ouyang, G, Zhu, Z. M, Zhu, W. G, Sun, C. Q
Format: Article
Language:English
Subjects:
C: Nanops and Nanostructures
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Summary:The Debye temperature and the total mean square relative atomic displacement (MSRD) of nanosolids are investigated using an atomistic model from the perspective of size dependent cohesive energy correlation. A shell−core configuration of nanosolids and the coupling contributions of energy gain caused by coordination reduction, pressure, and temperature have been taken into account. This atomistic model allows us to identify details of Debye temperature and total MSRD of metallic nanosolids as a function of solid size, pressure, and temperature. The theoretical predictions are consistent with experimental measurements and computational results.
ISSN:1932-7447
1932-7455
DOI:10.1021/jp909259s