| About this Abstract |
| Meeting |
MS&T23: Materials Science & Technology
|
| Symposium
|
Additive Manufacturing Modeling, Simulation, and Machine Learning: Microstructure, Mechanics, and Process
|
| Presentation Title |
A-3: Density Functional Theory Based Methods for Predicting Interfacial Strengths in Thermal Barrier Coatings with MXene Using Spark Plasma Sintering |
| Author(s) |
Tejesh Dube, Amir Abbas Yahyaeian, Hassan Fatahbeygi, Mahdi Ghanati, Junseong Kim, Yeon-Gil Jung, Jing Zhang |
| On-Site Speaker (Planned) |
Tejesh Dube |
| Abstract Scope |
In this work, density functional theory (DFT) calculations are carried out to estimate the interfacial strengths and investigate the effect of Ti3C2 MXene on the interfacial strengths. The yttria-stabilized zirconia (YSZ) based thermal barrier coating (TBC) systems with additively manufactured nickel superalloy powders are experimentally fabricated using the spark plasma sintering (SPS) technique. For the DFT calculations, three different MXene functional groups (F, O, and OH) are considered. The DFT results show that the adhesion energy (~0.5 J/m2) between zirconia and Ti3C2-OH is similar to the adhesion energy between the topcoat and bond coat in a conventional TBC system. Furthermore, the adhesion energy between zirconia and Ti3C2 follows an increasing trend for F, O, and OH functional groups. The experimental results are consistent with the DFT study trend. |