First-principles study of the structure, mechanical properties, and phase stability of crystalline zirconia under high pressure

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• 作者：Weihua Zhu (12) zhuwh@mail.njust.edu.cn
  Rongshan Wang (3)
  Guogang Shu (4)
  Ping Wu (5)
  Heming Xiao (12)
• 关键词：Density functional theory &#8211 ; Zirconia crystals &#8211 ; Hydrostatic pressure &#8211 ; Crystal structure &#8211 ; Density of states &#8211 ; Mechanical properties &#8211 ; Phase stability
• 刊名：Structural Chemistry
• 出版年：2012
• 出版时间：June 2012
• 年：2012
• 卷：23
• 期：3
• 页码：601-611
• 全文大小：823.3 KB
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• 作者单位：1. Institute for Computation in Molecular and Materials Science, Department of Chemistry, Nanjing University of Science and Technology, Nanjing, 210094 China2. Department of Chemistry, Nanjing University of Science and Technology, Nanjing, 210094 China3. Suzhou Nuclear Power Research Institute, Suzhou, 215004 China4. China Nuclear Power Engineering Company LTD, Shenzhen, 518031 China5. Institute of High Performance Computing, 1 Fusionopolis Way, #16-16 Connexis, Singapore, 138632 Singapore
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Chemistry
  Computer Applications in Chemistry
  Physical Chemistry
  Theoretical and Computational Chemistry
  
• 出版者：Springer Netherlands
• ISSN：1572-9001

文摘

We presented a detailed study on the structure, mechanical properties, and phase stability for three zirconia crystals under hydrostatic pressure of 0–100 GPa by using density functional theory within the generalized gradient approximation. It is found that m-ZrO₂ presents three phase transitions with increasing pressure, while t-ZrO₂ and c-ZrO₂ do not. As the pressure increases, the band gap of m-ZrO₂ presents three abrupt changes. The band gap of t-ZrO₂ firstly decreases and then increases slowly. The band gap of c-ZrO₂ increases monotonically. An analysis of elastic constants shows that the three oxides are anisotropic under compression with increasing pressure. As the pressure increases, their fracture strength and plastic strength are improved and they are all ductile. The calculated formation enthalpies suggest that the elements (Zr + O₂) are able to form m-ZrO₂, t-ZrO₂, or c-ZrO₂ in the whole pressure range, indicating that zirconium and its alloys are easy to be oxidized.