无机材料学报2026，Vol.41Issue(4)：445-454,中插1-中插2,12.DOI:10.15541/jim20250272
高熵稀土氧化物热障涂层材料弹性及热物性的第一性原理研究
First-principles Investigation of Elastic and Thermophysical Properties of High-entropy Rare-earth Oxide Thermal Barrier Coating Materials
摘要
Abstract
Continuous fiber-reinforced silicon carbide ceramic matrix composites utilized in hot-section components of high thrust-to-weight ratio aero-engines require protection via thermal/environmental barrier coatings(T/EBCs).To develop novel rare-earth oxide thermal barrier coating materials with low thermal conductivity,compatible thermal expansion coefficients,and excellent high-temperature phase stability,introduction of a high-entropy design concept offers a promising approach and opportunity for composition design and performance optimization.Addressing the challenges of structural modeling and property prediction for complex high-entropy ceramic systems,this study firstly introduces a novel high-entropy ceramic modeling strategy based on the special quasi-random structure(SQS)method.This strategy facilitates rapid prediction of complex ceramic properties while maintaining computational accuracy.Subsequently,crystal structures,elastic properties and thermophysical characteristics of four high-entropy rare-earth oxide materials are predicted and compared by integrating first-principles calculations.This research particularly elucidates regulatory effects and atomic-scale origins of different rare-earth compositions and Hf doping on the material's low thermal conductivity performance.The research results provide scientific insights and fundamental data for theoretical simulation and material selection design of T/EBCs for aero-engine hot-section components.关键词
高熵稀土氧化物/热障涂层/第一性原理/弹性性质/热物理性质Key words
high-entropy rare-earth oxide/thermal barrier coating/first-principles/elastic property/thermophysical property分类
化学化工引用本文复制引用
王禹贺,罗颐秀,郭会明,张广珩,张思岩,孙鲁超,王杰民,王京阳..高熵稀土氧化物热障涂层材料弹性及热物性的第一性原理研究[J].无机材料学报,2026,41(4):445-454,中插1-中插2,12.基金项目
国家重点研发计划(2021YFB3702303) （2021YFB3702303）
辽宁省自然科学基金(2024-MSBA-73) （2024-MSBA-73）
中国航空发动机集团产学研合作项目(HFZL2023CXY022) （HFZL2023CXY022）
中国科学院金属研究所创新基金(2023-PY01) National Key R&D Program of China(2021YFB3702303) （2023-PY01）
Natural Science Foundation of Liaoning Province(2024-MSBA-73) （2024-MSBA-73）
Industry-University-Research Cooperation Project of AECC(HFZL2023CXY022) （HFZL2023CXY022）
IMR Innovation Fund(2023-PY01) （2023-PY01）
