Details
Focus
This topic targets phase-selection control by combining thermodynamic driving-force analysis, reaction-network interpretation, and growth-condition optimization for oxide and solid-electrolyte systems.
Methods
- Phase-Formation Pathway Analysis: Map target, intermediate, metastable, and competing phase pathways using reaction energetics and chemical-potential constraints.
- First-Principles Parameterization: Calculate reaction energies, defect energetics, surface/interface energies, and strain contributions using DFT-based simulations.
- Atomistic Free-Energy Sampling: Use MD and PLUMED-based enhanced sampling to evaluate transition coordinates, intermediate-state stability, and nucleation barriers.
- Nucleation and Growth Modeling: Integrate thermodynamic driving forces, kinetic barriers, and mass-transport effects to predict polymorph selection and phase evolution.
What we deliver
- Phase-Formation Roadmaps: Ranked formation pathways that reveal how target, intermediate, metastable, and competing phases evolve during synthesis.
- Phase-Selectivity Maps: Condition-dependent maps of stability, metastability, and nucleation-favored regimes for rational phase control.
- Simulation-Derived Parameters: DFT/MD/PLUMED-based parameters describing reaction energetics, interfacial effects, free-energy barriers, and nucleation kinetics.
- Synthesis Design Rules: Actionable process-window guidelines for selective target-phase formation, impurity-phase suppression, and reproducible growth.
Related Papers
- Identification of Impurity-Minimizing Synthesis Pathways for LAGP via Thermodynamic and Chemical Reaction Network-Based Analysis (The Journal of Physical Chemistry C, 2025)
- Predicting the synthesizability of double perovskite halides via interface reaction pathfinding (Chemistry of Materials, 2024)
- Phase Evolution in La-Alloyed β-Ga2O3 Nanofibers: Experimental and DFT Simulation Insights (ACS Omega, 2025)