Strain-Induced Phase and Oxygen-Vacancy Stability in Ionic Interfaces from First-Principles Calculations

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• 作者：Dilpuneet S. Aidhy ; Bin Liu ; Yanwen Zhang ; William J. Weber
• 刊名：Journal of Physical Chemistry C
• 出版年：2014
• 出版时间：December 26, 2014
• 年：2014
• 卷：118
• 期：51
• 页码：30139-30144
• 全文大小：354K
• ISSN：1932-7455

文摘

Understanding interfacial chemistry is becoming crucial in materials design for heterointerfaces. Using density functional theory, we elucidate the effect of strained interfaces on phase and oxygen-vacancy stability for CeO₂|ZrO₂, ThO₂|ZrO₂ and CeO₂|ThO₂ interfaces. The calculations show that ZrO₂ transforms from cubic fluorite to the orthorhombic columbite under tensile strain providing evidence of a previous experimental speculation of an unrecognized ZrO₂ phase. We also show oxygen vacancy formation energy decreases in the presence of tensile strain. As a result, the interfacial strain could be used as a knob to stabilize oxygen vacancies on either side of the interface, and control their concentration for fast-ion conductor applications.