Capturing and visualizing the phase transition mediated thermal stress of thermal barrier coating materials via a cross-scale integrated computational approach

作     者：Mengdi Gan Tianlong Lu Wei Yu Jing Feng Xiaoyu Chong 

作者机构：Faculty of Materials Science and EngineeringKunming University of Science and TechnologyKunming 650093China 

出 版 物：《Journal of Advanced Ceramics》 (先进陶瓷（英文）)

年 卷 期：2024年第13卷第4期

页      面：413-428页

核心收录：

学科分类：080503[工学-材料加工工程] 08[工学] 0805[工学-材料科学与工程（可授工学、理学学位）] 

基　　金：the financial support from Yunnan Major Scientific and Technological Projects(No.202302AG050010) the Yunnan Fundamental Research Projects(Nos.202101AW070011 and 202101BE070001-015) the National Natural Science Foundation of China(No.52303295) the Project Funds of“Xingdian Talent Support Program”.Thanks to Professor Song Chen from Kunming Institute of Precious Metals for the discussion and usage of COMSOL software 

主　　题：thermal conductivity first-principles calculations thermodynamics thermal stress thermophysical properties 

摘      要：The generation and evaluation of severely high thermal stress(σ)is known to be responsible for failure of thermal barrier coatings(TBCs)during thermal *** is crucial and challenging to capture fluctuations inσcaused by the phase transition,which has motivated us to develop a high-throughput multiscale evaluation method forσin TBCs that considers the phase transition of the top ceramic materials by coupling first-principles calculations with finite element *** method quantitatively evaluates and visualizesσof the real TBC structure under thermal cycling by multifield ***,the thermophysical properties calculated by the first-principles calculations consider the effects of temperature and phase transition,which not only reduces the cost of obtaining data but also has a more physical *** this work,rare earth tantalites(RETaO_(4))are introduced as ceramic layers,and the results demonstrate thatσundergoes a rapid escalation near the phase transition temperature(T_(t)),particularly in the TBCs_GdTaO_(4) system,where it rises from 224 to 435 *** discontinuity inσmay originate from the significant alterations in Young’s modulus(increase by 27%–78%)and thermal conductivity(increase by 53%–146%)near T_(t).The TBCs_NdTaO_(4) and TBCs_SmTaO_(4) systems exhibit noteworthy temperature drop gradients and minimalσfluctuations,which are beneficial for extending service lifetime of *** approach facilitates the prediction of failure mechanisms and provides theoretical guidance for the reverse design of TBC materials to obtain low thermal stress systems.