Scripts

RustBCA comes with some Python scripts for running the code, generating data from empirical formulas, and some ion and material parameters for running simulations. These are located in the /scripts/ folder.

formulas.py

formulas.py includes empirical formulas for sputtering and reflection. Specifically, the script contains formulas for:

• Thomas et al.'s reflection coefficient formula (thomas_reflection)
• Wierzbicki and Biersack's reflection coefficient formula (wierzibicki_biersack)
• Bohdansky's light and heavy ion sputtering yield formulas (bohdansky_light_ion and bohdansky_heavy_ion)
• Yamamura's sputtering yield formula (yamamrua)

Each formula takes three arguments - ion, a dictionary with labels for material parameters (examples can be found in /scripts/materials.py, target, a similar dictionary, and energy_eV, the incident ion energy. Angular dependence is not included in these formulas, although forms of Yamamura and Bohdansky exist that include it.

An example usage can be found in examples/test_rustbca.py, where the reflection coefficient and sputtering yield of a RustBCA simulation is compared to Thomas' and Yamamura's formulas respectively.

materials.py

materials.py includes material parameters that can be used directly in formulas.py or as a repository for running simulations. An example is included below:

titanium = {
    'symbol': 'Ti', #chemical symbol
    'name': 'titanium', #common name
    'Z': 22, #atomic number
    'm': 47.867, #mass in amu
    'Es': 4.84, #surface binding energy in eV
    'Ec': 3.5, #cutoff energy in eV
    'Eb': 3., #bulk binding energy in eV
    'Q': 0.58, #parameter for Yamamura's formula
    'n': 5.67e28, #atomic number density in 1/m^3
    'W': 2.57, #parameter for Yamamura's formula
    's': 2.5 #parameter for Yamamura's formula
}

rustbca.py

rustbca.py has been largely deprecated; plotting functions still work but input file generation functions no longer work with current versions of RustBCA. See Issue #230.