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Updated time: 04/20 2024.
phase transition of Au thinfilm on silica substrate
0. Theory
1. Layer by layer transformation
- Ref: Layer-by-layer phase transformation in Ti3O5 revealed by machine-learning molecular dynamics simulations, NC
2. How to study the phase transition
- Energy
- EOS
- Layer-by-layer
3. Energy compare
DFT -> lattice constant is same as the experiment.
Bulk: SiO2, FCC, HCP
Film: FCC, HCP
On substrate: FCC/HCP/more layers/more sustrates
Moleculars: H2O2, … etc
Focused items: total energy, adsorb energy, interface energy, surface energy
4. Electronic structure
- EOS: Theoretical prediction of a phase transition in gold
5. Other properties
6. Path
Bain path
surface effect energy
MD simulation (thermal, strain, substrate)
7. Ref:
Strain and support effects on phase transition and surface reactivity of ultrathin ZnO films: DFT insights
Theoretical prediction of a phase transition in gold, PRB
Layer-by-layer phase transformation in Ti3O5 revealed by machine-learning molecular dynamics simulations, NC
High modulus and high strength design shceme
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