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(2020/12/09) Creation of spin dynamics module on pyiron (cf. notebook)
- Separate the time integration and the Hamiltonian, so that the Hamiltonian can be defined by the user and inserted in the spin dynamics algorithm
- Do a comparison between MC and SD -> results should be given in terms of physics as well as convergence speed.
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(2021/01/13) Effect of H on vacancy formation in bcc Fe (cf. notebook)
- How does the slab method compare to thermodynamic integration results?
- How to make a stable algorithm to determine what is considered as surface and what is bulk.
- How does the simulation time affect the vacancy concentration?
- Measure chemical potentials of H in bulk, surface and vacuum.
- Measure vacancy formation free energy as a function of the H to simulate hydrogen charging.
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(2021/05/26) How to identify interstitial sites (cf. notebook)
- How are geometric properties related to interstitials sites?
- Variance on neighbor distances
- Minimum/maximum/average neighbor distance
- Steinhardt parameter
- Convex hull volume
- Convex hull area
- How are geometric properties related to interstitials sites?