About this Abstract |
| Meeting |
2027 TMS Annual Meeting & Exhibition
|
| Symposium
|
Computational Thermodynamics and Kinetics
|
| Presentation Title |
Thermodynamic stability of Al/MgZn2 interfaces including vibrational entropy and thermal expansion contributions |
| Author(s) |
Wei Shao, Yi Yang , Jan Wróbel, Javier Llorca |
| On-Site Speaker (Planned) |
Javier Llorca |
| Abstract Scope |
The surface energies of Al(111) and MgZn2(0001) slabs, as well as the interface energies of the Al(111)||MgZn2(0001) interfaces with different terminations and stacking orders were calculated using a combination of first-principles and phonon calculations under the assumptions of the harmonic and quasi-harmonic approximations. The thermodynamic stabilities of slabs and interfaces at 0 K and finite temperatures were analyzed by considering the effects of vibrational entropy and volume. The surface energies decreased with temperature as a result of vibrational entropy and thermal expansion, which led to an additional -but limited- reduction on the free energy. The interface energy of the interfaces also decreased with temperature due to the vibrational entropy, while thermal expansion provided an additional positive or negative contribution to the interface energy. This investigation provides a clear strategy to assess the effect of temperature and volumetric changes on the thermodynamic properties of surfaces and interfaces. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Aluminum, |