allomorph.init_struct.gen_bnp_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, ele2Ratio, rseed, prob)	Randomly convert elements of atoms until specified ratio is reached
gen_bnp(obj, element1, element2, shape, ratio2, ...[, ...])	Generates a BNP alloy structure based on specified distribution type.
write_bnp(element1, element2, diameter, shape, ratio2, ...)	Generates and writes a specific BNP alloy structure.
main([replace, vis, ele_dict])	Main entry point for BNP generation.

Module Contents

allomorph.init_struct.gen_bnp_al.rand_conv(obj, element1, element2, ele2Ratio, rseed, prob)

Randomly convert elements of atoms until specified ratio is reached

allomorph.init_struct.gen_bnp_al.gen_bnp(obj, element1, element2, shape, ratio2, distrib, rseed, ele_dict=None)

Generates a BNP alloy structure based on specified distribution type.

allomorph.init_struct.gen_bnp_al.write_bnp(element1, element2, diameter, shape, ratio2, distrib, replace=False, vis=False, ele_dict=None)

Generates and writes a specific BNP alloy structure.

allomorph.init_struct.gen_bnp_al.main(replace=False, vis=False, ele_dict=None)

Main entry point for BNP generation.