About this Abstract |
| Meeting |
2027 TMS Annual Meeting & Exhibition
|
| Symposium
|
2D Materials – Preparation, Properties, Modeling & Applications
|
| Presentation Title |
CALPHAD-Based Predictive Modelling of 2D Material Synthesis |
| Author(s) |
Moritz To Baben, Alexander Walnsch |
| On-Site Speaker (Planned) |
Moritz To Baben |
| Abstract Scope |
Designing synthesis routes for 2D materials requires thermodynamic guidance, but relevant models are often separated by process type. Here, we present a CALPHAD-based framework with two explicit routes: off-stoichiometry in MAX-phase precursors for MXene-relevant processing [1], and gas-phase control for chemical vapor deposition growth such as MoS2 [2]. For the MAX route, recent assessments of Ti2AlC and Ti2AlN indicate broad vacancy ranges, providing a basis to screen precursor chemistries and processing windows [1]. For the CVD route, CALPHAD calculations of gas-phase speciation and solid-phase stability, including constrained-equilibrium treatment of gas-gas reactions [3], define physically guided deposition windows [2]. This contribution reports the current status of both capabilities and shows how a shared thermodynamic workflow can support hypothesis-driven process design.
REFERENCES
[1] Walnsch et al., Acta Materialia 316 (2026) 122469.
[2] Jiang et al., Nanotechnology 32 (2021) 245602.
[3] Hack et al., J. Phase Equilib. Diffus. 45, 1039–1054 (2024). |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Electronic Materials, Process Technology |