Pt25Rh/TaC界面特性的第一性原理研究  

First-principles study on the interface properties of Pt25Rh/TaC

作　　者：左元华 于晓华[1] 荣菊[1] 冯晶[1] 张志伟 魏燕[2] 蔡宏中[2] 胡昌义[2] ZUO Yuan-Hua;YU Xiao-Hua;RONG Ju;FENG Jing;ZHANG Zhi-Wei;WEI Yan;CAI Hong-Zhong;HU Chang-Yi(Faculty of Materials Science and Engineering,Kunming University of Science and Technology,Kunming 650093,China;Kunming Institute of Precious Metals,Kunming 650221,China)

机构地区：[1]昆明理工大学材料科学与工程学院,昆明650093 [2]昆明贵金属研究所,昆明650221

出　　处：《原子与分子物理学报》2024年第5期144-152,共9页Journal of Atomic and Molecular Physics

基　　金：云南省科研基金(202101BE070001-011,202201AT070192)。

摘　　要：铂铑(PtRh)合金具有优良的高温力学性能,是目前最具潜力的航天发动机推力器喷管材料之一.研究表明,进一步提升PtRh合金的高温性能,能有效延长航天飞行器的服役寿命.本研究利用第一性原理、Materials Studio软件,研究了TaC热障涂层与Pt25Rh高温合金的界面特性和结合机制.结果表明,TaC的热膨胀系数与Pt25Rh较为接近,比同类热障涂层具有更优的界面匹配性和结合力,既可作为单独的防护层使用,也可作为粘结层使用.此外,由于Ta-C,Pt-C和Rh-C键的电荷转移能力均强于Ta-Pt和Ta-Rh键,TaC与Pt25Rh合金的最稳定结合位置为孔位的Pt25Rh(111)/TaC(111)C,其界面粘附功为6.202 J/m^(2).本研究可为PtRh合金的热防护提供借鉴.Platinum-rhodium(PtRh)alloy has excellent high-temperature mechanic properties and is one of the most promising materials for space engine thruster nozzles.The research has shown that the service life of space vehicles can effectively be extended by the high-temperature properties of PtRh alloys.In this study,the interfacial properties and bonding mechanism of TaC thermal barrier coating on the Pt25Rh high-temperature alloy were investigated by using a first-principles approach based on Materials Studio software.The results show that the thermal expansion coefficient of TaC is less different from that of Pt25Rh,and it has better interface matching and bonding force than similar thermal barrier ceramic coatings.In addition,the most stable bonding position from TaC to Pt25Rh alloy is Pt25Rh(111)/TaC(111)C at the hole position,and the interfacial adhesion work is 6.202 J/m^(2).This study can provide theoretical guidance for the development of PtRh high-temperature alloy.

关 键 词：高温合金 热障涂层 第一性原理 界面结构 结合机制 

分 类 号：TG164[金属学及工艺—热处理]