irradiapy.materials package

Submodules

irradiapy.materials.ag module

Ag material.

irradiapy.materials.cr module

Cr material.

irradiapy.materials.cu module

Cu material.

irradiapy.materials.fe module

Fe material.

irradiapy.materials.material module

This module contains the Material class.

class irradiapy.materials.material.Material(atomic_number, mass_number, symbol, a0=None, cutoff_sia=None, cutoff_vac=None, dist_fp=None, density=None, ed_min=None, ed_avr=None, b_arc=None, c_arc=None, srim_element=None)[source]

Bases: object

Class for storing parameters of a material.

Parameters:

  • atomic_number (int) – Atomic number.

  • mass_number (float) – Mass number (atomic mass units).

  • symbol (str) – Chemical symbol.

  • a0 (float, optional (default=None)) – Lattice parameter (Å).

  • cutoff_sia (float, optional (default=None)) – Cutoff distance for interstitial clusters detection (Å).

  • cutoff_vac (float, optional (default=None)) – Cutoff distance for vacancy clusters detection (Å).

  • dist_fp (float, optional (default=None)) – Frenkel pair distance (Å).

  • density (float, optional (default=None)) – Atomic density (atoms/ų).

  • ed_min (float, optional (default=None)) – Minimum displacement energy (eV).

  • ed_avr (float, optional (default=None)) – Average displacement energy (eV).

  • b_arc (float, optional (default=None)) – ‘b’ parameter of the arc-dpa fit.

  • c_arc (float, optional (default=None)) – ‘c’ parameter of the arc-dpa fit.

  • srim_element (srim_element.Element, optional (default=None)) – SRIM element object. Check this reference for recommended values: https://doi.org/10.1016/j.nimb.2021.06.018.

class DpaMode(*values)[source]

Bases: Enum

Enumeration of dpa calculation modes.

References

NRT : https://doi.org/10.1016/0029-5493(75)90035-7 ARC : https://doi.org/10.1038/s41467-018-03415-5 FERARC : https://doi.org/10.1103/PhysRevMaterials.5.073602

ARC = 2
FERARC = 3
NRT = 1
class TdamMode(*values)[source]

Bases: Enum

Enumeration of damage energy calculation modes.

LINDHARD = 2
SRIM = 1
a0: None | float = None
atomic_number: int
b_arc: None | float = None
c_arc: None | float = None
calc_arc_dpa(tdam)[source]

Calculate the arc-dpa for the given damage energy in eV.

Parameters:

tdam (float | npt.NDArray[np.float64]) – Damage energy in electron volts.

Returns:

Number of Frenkel pairs predicted by arc-dpa.

Return type:

float | npt.NDArray[np.float64]

calc_fer_arc_dpa(tdam)[source]

Calculate the fer-arc-dpa for the given damage energy.

Parameters:

tdam (float | npt.NDArray[np.float64]) – Damage energy, in eV.

Returns:

Number of Frenkel pairs predicted by modified arc-dpa.

Return type:

float | npt.NDArray[np.float64]

calc_nrt_dpa(tdam)[source]

Calculate the NRT-dpa for the given damage energy.

Parameters:

tdam (int | float | numpy.ndarray) – Damage energy in electron volts.

Returns:

Number of Frenkel pairs predicted by NRT-dpa.

Return type:

int | numpy.ndarray

cutoff_sia: None | float = None
cutoff_vac: None | float = None
density: None | float = None
dist_fp: None | float = None
ed_avr: None | float = None
ed_min: None | float = None
epka_to_tdam(mat_pka, epka, mode=TdamMode.SRIM)[source]

Convert PKA energy to damage energy.

Parameters:

  • mat_pka (Material) – Material of the PKA.

  • epka (float) – PKA energy, in eV.

  • mode (Material.TdamMode) – Mode for damage energy calculation. Can be either Material.TdamMode.SRIM or Material.TdamMode.LINDHARD.

Returns:

Damage energy (eV).

Return type:

float

epka_to_tdam_lindhard(mat_pka, epka)[source]

Convert PKA energy to damage energy using the Lindhard equation.

Parameters:

  • mat_pka (Material) – Material of the PKA.

  • epka (float) – PKA energy, in eV.

Returns:

Damage energy, in eV.

Return type:

float

mass_number: float
srim_element: None | Element = None
symbol: str
tdam_to_dpa(tdam, mode=DpaMode.FERARC)[source]

Convert damage energy to dpa.

Parameters:

  • tdam (float | npt.NDArray[np.float64]) – Damage energy, in eV.

  • mode (Material.DpaMode, optional) – Mode for dpa calculation. Can be one of Material.DpaMode.NRT, Material.DpaMode.ARC, or Material.DpaMode.FERARC.

Returns:

Number of Frenkel pairs predicted by the specified dpa mode.

Return type:

float | npt.NDArray[np.float64]

irradiapy.materials.o module

O material.

irradiapy.materials.w module

W material.

Module contents

Subpackage for materials.