Theoretical Investigation on Mechanical and Thermal Properties of a Promising Thermal Barrier Material:Yb3Al5O12
来源期刊：JOURNAL OF MATERIALS SCIENCE TECHNOLOG2014年第7期
论文作者：Yanchun Zhou Huimin Xiang Zhihai Feng
文章页码：631 - 638
摘 要：An investigation on the mechanical and thermal properties of Yb3AI5O12 is conducted by a combination of firstprinciples calculations and chemical bond theory calculation.Density functional theory（DFT） computations were performed for the structural,mechanical,and thermal properties,and the results are confirmed by chemical bond theory.Based on the calculated equilibrium crystal structure,heterogeneous bonding nature is revealed.The full set of elastic constants and mechanical properties of Yb3AI5O12 are presented for the first time.The thermal expansion coefficient of Yb3AI5O12 is calculated to be 7.5×10-6 K-1 by chemical bond theory.In addition,the minimum thermal conductivity of Yb3AI5O12 is estimated to be 1.22 W m-1K-1,and the origin of such low thermal conductivity is discussed.Our theoretical results highlight the potential of Yb3AI5012 as a prospective thermal barrier coating material.
Yanchun Zhou，Huimin Xiang，Zhihai Feng
Science and Technology of Advanced Functional Composite Laboratory,Aerospace Research Institute of Materials and Processing Technology
摘 要：An investigation on the mechanical and thermal properties of Yb3AI5O12 is conducted by a combination of firstprinciples calculations and chemical bond theory calculation.Density functional theory（DFT） computations were performed for the structural,mechanical,and thermal properties,and the results are confirmed by chemical bond theory.Based on the calculated equilibrium crystal structure,heterogeneous bonding nature is revealed.The full set of elastic constants and mechanical properties of Yb3AI5O12 are presented for the first time.The thermal expansion coefficient of Yb3AI5O12 is calculated to be 7.5×10-6 K-1 by chemical bond theory.In addition,the minimum thermal conductivity of Yb3AI5O12 is estimated to be 1.22 W m-1K-1,and the origin of such low thermal conductivity is discussed.Our theoretical results highlight the potential of Yb3AI5012 as a prospective thermal barrier coating material.
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