期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 115, 期 6, 页码 2616-2621出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp108041q
关键词
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资金
- Belgian Federal Science Policy Office (BELSPO)
Vacancies play a major role in the electrical and thermal transport as well as the mechanical behavior of materials. To understand the processes occurring in nanomaterials during heat treatment and mechanical deformation, the size effects on the vacancy formation energy and entropy have to be considered. As these material properties are hardly measurable experimentally, particularly in nanoparticles, a theoretical model calculating the size-dependent vacancy formation energy and entropy has been developed in this study. It has been found that size reduction makes the vacancy much easier to form; then the vacancy concentration increases when size reduces and temperature increases.
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