New Insights Into the Formation Mechanism of TiN–Al2O3 Composite Inclusions in Nickel-Based Superalloys Based on Density Functional Theory.

Autor:	Long, Likun, Chen, Chaoyi, Li, Junqi, Wang, Linzhu, Li, Xiang
Předmět:	DENSITY functional theory HEAT resistant alloys SURFACE energy TIN SCANNING electron microscopy NICKEL alloys
Zdroj:	Metallurgical & Materials Transactions. Part B; Dec2023, Vol. 54 Issue 6, p3078-3091, 14p
Abstrakt:	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. [ABSTRACT FROM AUTHOR]
Databáze:	Complementary Index
Externí odkaz:	Zobrazit plný text záznamu Full text from SpringerLink