allomorph.init_struct.gen_tnp_al

Note: - Abbreviations:

  • RAL = randomly distributed alloy

  • RCS = randomly distributed core-shell-like alloy

  • (R)L10 = L1_0 intermetallic alloy (with/without random component)

  • (R)L12 = L1_2 intermetallic alloy (with/without random component)

  • To do:

    • FCC is currently being hard-coded for lattice constant retrieval, might need to be flexible

    • Perhaps could add a parameter to control core thickness

Functions

rand_conv(obj, element1, element2, element3, ...)

Randomly convert elements of atoms until specified ratio is reached.

_prob_array(prob, indices)

Return a normalised probability array for indices or None.

gen_tnp(obj, element1, element2, element3, ele1Ratio, ...)

Generates a TNP alloy structure based on specified distribution types.

_map_tnp_distribution(distrib1, distrib2)

Map a (distrib1, distrib2) pair to the canonical TNP distribution name.

write_tnp(element1, element2, element3, diameter, ...)

Generates and writes TNP alloy structures.

main([replace, vis, ele_dict])

Main entry point for TNP generation.

Module Contents

allomorph.init_struct.gen_tnp_al.rand_conv(obj, element1, element2, element3, ele1Ratio, ele2Ratio, ele3Ratio, rseed, prob)[source]

Randomly convert elements of atoms until specified ratio is reached.

allomorph.init_struct.gen_tnp_al._prob_array(prob, indices)[source]

Return a normalised probability array for indices or None.

allomorph.init_struct.gen_tnp_al.gen_tnp(obj, element1, element2, element3, ele1Ratio, ele2Ratio, ele3Ratio, distrib1, distrib2, rseed=0, shape=None, ele_dict=None)[source]

Generates a TNP alloy structure based on specified distribution types.

allomorph.init_struct.gen_tnp_al._map_tnp_distribution(distrib1, distrib2)[source]

Map a (distrib1, distrib2) pair to the canonical TNP distribution name.

allomorph.init_struct.gen_tnp_al.write_tnp(element1, element2, element3, diameter, shape, ele1Ratio, ele2Ratio, ele3Ratio, distrib1, distrib2, rep1=0, replace=False, vis=False, ele_dict=None)[source]

Generates and writes TNP alloy structures.

allomorph.init_struct.gen_tnp_al.main(replace=False, vis=False, ele_dict=None)[source]

Main entry point for TNP generation.