irradiapy.analysis.debrismanager module

This module contains the DebrisManager class.

class irradiapy.analysis.debrismanager.DebrisManager(recoil, component, damage_energy_mode, displacement_mode, fp_dist, fp_energy_abs=1000.0, energy_tolerance=0.1, seed=0, debris_database=None)[source]

Bases: object

Class used to reconstruct the damage produced by recoils from a database of MD debris.

Variables:

  • recoil (Element) – Recoil element.

  • component (Component) – Target material.

  • damage_energy_mode (DamageEnergyMode) – Mode for recoil to damage energy calculation.

  • displacement_mode (DisplacementMode) – Mode for calculation of number of displacement atoms.

  • fp_dist (float) – Distance between the vacancy and the interstitial of a Frenkel pair, in angstroms.

  • fp_energy_abs (float (default=1e3)) – Absolute recoil energy below which unmatched recoils are represented by Frenkel pairs, in eV.

  • energy_tolerance (float (default=0.1)) – Tolerance for energy decomposition. For example, if this value if 0.1, the recoil energy is 194 keV and the database contains an energy of 200 keV, then 194 will be in the range 200 +/- 20 keV, therefore a cascade of 200 keV will be used, instead of decomposing 194 keV into, for example, 100x1 + 50x1 + 20x2 + 3x1 + 1xFP (Frenkel pairs). This fixes biases towards smaller clusters (lower energies) and helps reducing cascade overlapping. Set to 0.0 to disable this feature.

  • seed (int, optional (default=0)) – Random seed for random number generator.

cluster_sizes_plot(vacs_cutoff, sias_cutoff, vacs_binwidth=10, sias_binwidth=10, log=True, show=False, vacs_plot_path=None, sias_plot_path=None, dpi=300)[source]

Plot the cluster sizes distribution vs recoil energy.

Parameters:

  • vacs_cutoff (float) – Cutoff distance for vacancy clustering, in angstroms.

  • sias_cutoff (float) – Cutoff distance for interstitial clustering, in angstroms.

  • vacs_binwidth (int) – Bin width for vacancy cluster sizes histogram (bins >=11).

  • sias_binwidth (int) – Bin width for interstitial cluster sizes histogram (bins >=11).

  • log (bool) – If True, use logarithmic scale for the color map.

  • show (bool) – Whether to show the plot.

  • vacs_plot_path (Path | None) – Output path for the vacancy cluster sizes plot.

  • sias_plot_path (Path | None) – Output path for the interstitial cluster sizes plot.

  • dpi (int) – Dots per inch for the plots.

Return type:

None

component: Component
compute_damage_energy: bool
damage_energy_mode: DamageEnergyMode
debris_database: DebrisDatabase | None = None
displacement_mode: DisplacementMode
displacements_number_plot(log=True, show=False, plot_path=None, dpi=300)[source]

Plot the number of displacements vs recoil energy.

Parameters:

  • log (bool) – If True, use logarithmic scale for both axes.

  • show (bool) – Whether to show the plot.

  • plot_path (Path | None) – Output path for the plot.

  • dpi (int) – Dots per inch for the plot.

Return type:

None

energy_tolerance: float = 0.1
fp_dist: float
fp_energy_abs: float = 1000.0
get_recoil_debris(recoil_energy, recoil_pos, recoil_dir)[source]

Get recoil debris from its energy position, and direction.

Parameters:

  • recoil_energy (float) – Recoil energy.

  • recoil_pos (GenericAlias[double]) – Recoil position.

  • recoil_dir (GenericAlias[double]) – Recoil direction.

Return type:

GenericAlias[Any]

Returns:

  • dtypes.Defect – Defects after the cascades.

recoil: Element
seed: int = 0