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

机构：[1] School of Materials and Metallurgy, Guizhou University, Guizhou, Guiyang, 550025, China; [2] Guizhou Provincial University Key Laboratory of High Performance Battery Materials, Guizhou University, Guizhou, Guiyang, 550025, China; [3] School of Materials and Energy Engineering, Guizhou Institute of Technology, Guizhou, Guiyang, 550003, China

第一机构：School of Materials and Metallurgy, Guizhou University, Guizhou, Guiyang, 550025, China

年份：2023

卷号：54

期号：6

起止页码：3078-3091

外文期刊名：Metallurgical and Materials Transactions B: Process Metallurgy and Materials Processing Science

收录：EI(收录号：20234715089859);Scopus(收录号：2-s2.0-85177215520)

语种：英文

外文关键词：Alumina - Aluminum oxide - Chemical bonds - Density functional theory - Nickel - Nickel alloys - Scanning electron microscopy - Spectrometers - Superalloys - Tin - Titanium - Titanium nitride

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. ? 2023, The Minerals, Metals & Materials Society and ASM International.