About this Abstract |
| Meeting |
2027 TMS Annual Meeting & Exhibition
|
| Symposium
|
Energy Technology 2027: Advancement in Energy Materials - Theory, Simulation, Characterization and Application
|
| Presentation Title |
Engineering Thermal Conductance at Coherent Oxide Interfaces: A Molecular Dynamics Study of YSZ/STO Superlattices |
| Author(s) |
Jan Zavaleta Molina, Xiang Chen |
| On-Site Speaker (Planned) |
Xiang Chen |
| Abstract Scope |
Superlattice thermal transport has mainly been studied in semiconductor systems with matched lattice structures and similar lattice constants, such as Si/Ge, which naturally form coherent interfaces. Ionic materials with strongly dissimilar lattice structures and vibrational properties remain rarely explored. Here, non-equilibrium molecular dynamics simulations examine coherent YSZ/STO superlattices—a distinctive system in which structurally dissimilar YSZ and STO are made coherent through a 7% biaxial tensile strain and 45° in-plane rotation. Because YSZ contains mobile oxygen ions, its effect on cross-plane thermal transport, previously unreported, is also investigated. For periodic lengths of 3.04–85.35 nm at 600 K, thermal conductivity (1.249–4.49 W m⁻¹ K⁻¹) is governed primarily by interface density: more interfaces suppress overall conductivity, while thermal boundary conductance increases sharply with increasing interface number. Comparison of vacancy-free and vacancy-containing superlattices confirms that oxygen-vacancy-mediated ionic transport substantially enhances thermal boundary conductance, although interface density remains the dominant factor governing overall thermal transport. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Ceramics, Computational Materials Science & Engineering, Energy Conversion and Storage |