Difference between revisions of "ARTEMIS WISHLIST"
Jump to navigation
Jump to search
Shepplestone (talk | contribs) |
|||
| (5 intermediate revisions by 2 users not shown) | |||
| Line 1: | Line 1: | ||
Wish list of future features: | Wish list of future features: | ||
V2 | |||
# Restarting the interface calculations, and using the energy landscape to calculate the optimal in plane shift for the interface. | # Restarting the interface calculations, and using the energy landscape to calculate the optimal in plane shift for the interface. | ||
# Create defects | # Create defects | ||
| Line 16: | Line 17: | ||
# Evaluate strain matrix to calculate the energy of formation of the interface. | # Evaluate strain matrix to calculate the energy of formation of the interface. | ||
# Using strained systems to calculate the energy when the interface "breaks" | # Using strained systems to calculate the energy when the interface "breaks" | ||
# Restart, and read all energies to pick optimal interface. | |||
V3 feature | |||
# Tersoff estimates | |||
# Random structure prediction between layers | |||
# Add a surface classification | # Add a surface classification | ||
# Add a vacuum for non-isotropic materials that form interfaces | # Add a vacuum for non-isotropic materials that form interfaces | ||
# Add a surface reconstruction estimate for advanced systems such as GaAs (see beta 2x4 surfaces and the like). | # Add a surface reconstruction estimate for advanced systems such as GaAs (see beta 2x4 surfaces and the like). | ||
# Using strain as an estimate of the number of swaps needed to reduce interface energy. | |||
Latest revision as of 12:39, 30 August 2019
Wish list of future features:
V2
- Restarting the interface calculations, and using the energy landscape to calculate the optimal in plane shift for the interface.
- Create defects
- Improved swapping and intermixing at the interface
- Output files for:
- VASP,
- CRYSTAL14,
- Quantum Espresso,
- CASTEP.
- Restart and calculate optimal slab thickness to minimise interlayer interaction - additional study based on CAD to explore this.
- Non-periodic interfaces
- Elastic coefficients from bulk to calculate optimal lattice matching (in particular, the strain-lattice constant ratio).
- How to calculate "third" axis optimal length a-priori.
- Evaluate strain matrix to calculate the energy of formation of the interface.
- Using strained systems to calculate the energy when the interface "breaks"
- Restart, and read all energies to pick optimal interface.
V3 feature
- Tersoff estimates
- Random structure prediction between layers
- Add a surface classification
- Add a vacuum for non-isotropic materials that form interfaces
- Add a surface reconstruction estimate for advanced systems such as GaAs (see beta 2x4 surfaces and the like).
- Using strain as an estimate of the number of swaps needed to reduce interface energy.