High Pressure Effects on the Properties of ?10?{001} Dislocation in Superconducting ZnCNi3 and MgCNi3 Determined from First Principles Calculations Combined with an Improved Peierls-Nabarro Equation

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• 作者：Zhenya Meng ; Xiaozhi Wu ; Weiguo Li ; Lili Liu…
• 关键词：Superconducting materials ; Pressure effect ; Mixed dislocation ; Core structure
• 刊名：Journal of Superconductivity Incorporating Novel Magnetism
• 出版年：2015
• 出版时间：August 2015
• 年：2015
• 卷：28
• 期：8
• 页码：2281-2291
• 全文大小：2,105 KB
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• 作者单位：Zhenya Meng (1) (2)
  Xiaozhi Wu (1) (2)
  Weiguo Li (3)
  Lili Liu (2)
  Huifang Feng (2)
  
  1. State Key Laboratory of Coal Mine Disaster Dynamics and Control, Chongqing University, Chongqing, 400044, People’s Republic of China
  2. College of Physics and Institute for Structure and Function, Chongqing University, Chongqing, 401331, People’s Republic of China
  3. College of Aerospace Engineering, Chongqing University, Chongqing, 400044, People’s Republic of China
  
• 刊物类别：Physics and Astronomy
• 刊物主题：Physics
  Superconductivity, Superfluidity and Quantum Fluids
  Magnetism and Magnetic Materials
  Condensed Matter
  Characterization and Evaluation Materials
  
• 出版者：Springer New York
• ISSN：1557-1947

文摘

We have employed an improved Peierls-Nabarro (P-N) equation considering the discreteness effect of crystals to study the properties of 1/2 ?10?dislocation in the (001) plane in cubic anti-perovskites type superconducting materials ZnCNi3 and MgCNi3 under different pressure. The generalized-stacking-fault energy (GSFE) curves were calculated by using first-principles density functional theory (DFT). The core structures and Peierls stress of the screw, mixed, and edge dislocation in the pressure range 0-0 GPa have been systematically researched by solving the modified P-N dislocation equation combining with calculation of GSFE curves. With increasing pressure, the Peierls stress increases, but the core width decreases, and the Peierls stress of mixed dislocations is in the region between screw and edge dislocations. Finally, the electronic structure further reveals the underlying mechanisms for the effects of dislocation on the electronic properties.