Development of a tight-binding model for Cu and its application to a Cu-heat-sink under irradiation

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• 作者：Wenyi Ding ; Haiyan He ; Bicai Pan
• 刊名：Journal of Materials Science
• 出版年：2015
• 出版时间：September 2015
• 年：2015
• 卷：50
• 期：17
• 页码：5684-5693
• 全文大小：1,013 KB
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• 作者单位：Wenyi Ding (1)
  Haiyan He (1)
  Bicai Pan (1)
  
  1. Key Laboratory of Strongly-Coupled Quantum Matter Physics, Department of Physics and Hefei National Laboratory for Physical Sciences at Microscale, University of Science and Technology of China, Hefei, 230026, Anhui, People鈥檚 Republic of China
  
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Chemistry
  Materials Science
  Characterization and Evaluation Materials
  Polymer Sciences
  Continuum Mechanics and Mechanics of Materials
  Crystallography
  Mechanics
  
• 出版者：Springer Netherlands
• ISSN：1573-4803

文摘

An environment-dependent tight-binding potential model for copper within the framework of quantum theory is developed. Our benchmark calculations indicate that this model has good performance in describing the elastic property, the stability and the vibrational property of bulk copper, as well as in handling the clusters, the surfaces and the defective Cu systems. By combining this model with molecular dynamics, we study how the evolution of structural defects arising from the irradiation of the energetic particles influences the mechanical and the thermal properties of the copper-heat-sinks in fusion reactors. Based on our simulations, the heat blockade in the irradiated Cu-heat-sinks is predicted. This finding is valuable for the development of wall materials in fusion reactors.