Structural features and thermal properties of W/Cu compounds using tight-binding potential calculations

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• 作者：Wenyi Ding ; Haiyan He ; Bicai Pan
• 刊名：Journal of Materials Science
• 出版年：2016
• 出版时间：June 2016
• 年：2016
• 卷：51
• 期：12
• 页码：5948-5961
• 全文大小：2,847 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’s 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

We present an orthogonal tight-binding (TB) potential model for W/Cu binary systems. This model can reasonably predict the electronic structures, elastic properties, and thermodynamics properties of W/Cu systems. Furthermore, by performing the TB Monte Carlo simulations and the TB molecular dynamics simulations, we find that (1) the W(110) surface in the fusion reactor exhibits pre-melting behaviors, (2) W and Cu atoms in a W/Cu binary system prefer to form single element domains, and (3) the interface between a W domain and a Cu domain degrades the transport property of the heat in a W/Cu system significantly.