Effects of Sc doping on phase stability of Zr_{1 - x}Sc_xO₂ and phase transition mechanism: First-principles calculations and Rietveld refinement

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• 作者：Qiannan Xue ; Xiaowei Huang ; Ligen Wang ; ^{lg_wang1@yahoo.com} ; Jinshi Dong ; Hong Xu ; Jianxing Zhang
• 关键词：Scandia doped zirconia ; First-principles calculations ; Rietveld refinement ; Structural stability ; Phase transition mechanism
• 刊名：Materials & Design
• 出版年：2017
• 出版时间：15 January 2017
• 年：2017
• 卷：114
• 期：Complete
• 页码：297-302
• 全文大小：1119 K
• 卷排序：114

文摘

Density functional theory calculations were carried out for investigating Zr1-xScxO2-δ phase stability. The phase transition mechanism was analyzed in terms of lattice expansion, cation coordination and oxygen displacement. Calculated results were supported by Rietveld refinement and Raman scattering of experimentally prepared powders.