| About this Abstract |
| Meeting |
MS&T24: Materials Science & Technology
|
| Symposium
|
High Entropy Materials: Concentrated Solid Solutions, Intermetallics, Ceramics, Functional Materials and Beyond V
|
| Presentation Title |
First-Principles Study of Oxygen Adsorption, Absorption and Diffusion in FeCrNi Medium Entropy Alloy |
| Author(s) |
Hao Zhang, Farhan Khalid, Jing Liu |
| On-Site Speaker (Planned) |
Hao Zhang |
| Abstract Scope |
The design of resistant alloys is essential since oxidation resistance is a critical factor when evaluating a metallic alloy for long-term exposure to the atmosphere and corrosive environment. Therefore, a fundamental understanding of alloying elements on oxidation resistance is necessary. In this work, we employ density functional theory to investigate oxygen adsorption, absorption and diffusion in a model FeCrNi medium entropy alloy. Simulation results show Eads(001)< Eads(111)< Eads(110), and adsorption energy is mainly related to the neighbouring atom at the adsorption site. The presence of Cr increases the adsorption energy, while Ni has the opposite effect. The results also show that the energy barrier for oxygen diffusion from the surface to the 1st subsurface is higher when it is adsorbed to a site containing Cr. These calculations provide valuable insights to study the initial stages of oxidation, to predict possible oxides and to further help design oxidation-resistant alloys. |