文献类型：期刊文献

英文题名：New Insights Into the Formation Mechanism of TiN-Al₂O₃ Composite Inclusions in Nickel-Based Superalloys Based on Density Functional Theory

作者：Long, Likun Chen, Chaoyi Li, Junqi Wang, Linzhu Li, Xiang

第一作者：Long, Likun

通信作者：Wang, LZ[1];Wang, LZ[2]

机构：[1]Guizhou Univ, Sch Mat & Met, Guiyang 550025, Guizhou, Peoples R China;[2]Guizhou Univ, Guizhou Prov Univ Key Lab High Performance Battery, Guiyang 550025, Guizhou, Peoples R China;[3]Guizhou Inst Technol, Sch Mat & Energy Engn, Guiyang 550003, Guizhou, Peoples R China

第一机构：Guizhou Univ, Sch Mat & Met, Guiyang 550025, Guizhou, Peoples R China

通信机构：corresponding author), Guizhou Univ, Sch Mat & Met, Guiyang 550025, Guizhou, Peoples R China;corresponding author), Guizhou Univ, Guizhou Prov Univ Key Lab High Performance Battery, Guiyang 550025, Guizhou, Peoples R China.

年份：2023

外文期刊名：METALLURGICAL AND MATERIALS TRANSACTIONS B-PROCESS METALLURGY AND MATERIALS PROCESSING SCIENCE

收录：;WOS:【SCI-EXPANDED(收录号:WOS:001066431900003)】；

基金：This research is supported by the National Natural Science Foundation of China (Nos. 52264041, 52064011, and 52274331), Guizhou Provincial Basic Research Program (Natural Science) (Nos. ZK[2021]258, ZK[2023] Zhongdian 020 and ZK[2022]Zhongdian 023), and Guizhou Provincial Key Technology R&D Program (Nos. [2021]342). Additionally, this project is supported by the Research Fund K23-04 of the State Key Laboratory of New Technology in Iron and Steel Metallurgy, University of Science and Technology Beijing, the research program for talented scholars of the Guizhou Institute of Technology with grant No. XJGC20190962, and the Natural Science Research Project of Guizhou Provincial Department of Education ([2022]041). Thanks for the computing support of the State Key Laboratory of Public Big Data, Guizhou University.

语种：英文

摘要：Al2O3 encapsulated by TiN inclusion is a common inclusion in nickel-based superalloys, which affects the performance of nickel-based superalloys. In this paper, typical Al2O3-TiN composite inclusions in nickel-based superalloy K4169 were observed by scanning electron microscopy and energy-dispersive spectrometer. The first principles calculation based on density functional theory was carried out to study the formation of TiN-Al2O3 composite inclusions at an atomic scale. The surface energy of Al2O3 and the adsorption energy of Ti and N atoms on the Al2O3 surface were estimated, and the stable structures of Ti and N atoms adsorbed on the lowest energy surface of Al2O3 were analyzed. The density of States (DOS) and Partial Density of States (PDOS) were analyzed to investigate the bonding nature and interaction between Ti and N atoms with Al2O3. The adsorption pathway of Ti and N atoms on the Al2O3 surface and the formation mechanism of TiN-Al2O3 composite inclusions was discussed.