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Mesocrystal with basis

Result

Mesocrystal with basis result

Sample

Mesocrystal with basis sample

Python script

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#!/usr/bin/env python3
# /// script
# requires-python = ">=3.10"
# dependencies = ["bornagain>=25,<26"]
# ///
"""
Cylindrical mesocrystal with hexagonal lattice of soft spheres on a substrate.
Basis made of two different materials.
With slicing.
"""
import math
import bornagain as ba
ba.require_versions("bornagain>=25,<26")
from bornagain import deg, nm, nm2, R3


def get_sample():
    # Materials
    particle1_color = (0.86, 0.24, 0.18)
    particle1_mat = ba.RefractiveMaterial("Particle1", particle1_color, 4e-05, 3e-08)
    particle2_color = (0.25, 0.65, 0.35)
    particle2_mat = ba.RefractiveMaterial("Particle2", particle2_color, 8e-06, 5e-08)
    substrate_color = (0.28, 0.57, 0.82)
    substrate_mat = ba.RefractiveMaterial("Substrate", substrate_color, 6e-06, 2e-08)
    vacuum = ba.Vacuum()

    # Basis particles
    inner_ff = ba.FuzzySphere(4.7*nm, .4*nm)

    inner_particle1 = ba.Particle(particle1_mat, inner_ff)
    inner_particle2 = ba.Particle(particle2_mat, inner_ff)

    # 3D lattice
    lattice_a = 6.21
    lattice_c = 6.57
    sigma_a = 1.16
    position_variance = sigma_a/math.sqrt(3)

    lattice = ba.HexagonalLattice(lattice_a*2, lattice_c*2*2.3)

    bas_a = lattice.basisVectorA()
    bas_b = lattice.basisVectorB()
    bas_c = lattice.basisVectorC()

    # Basis composition
    position_0 = R3(0, 0, 0)
    position_1 = 1.0/3*(2*bas_a + bas_b + bas_c)
    basis = ba.Compound()
    basis.addComponent(inner_particle1, position_0)
    basis.addComponent(inner_particle2, position_1)

    # Crystal
    crystal = ba.Crystal(basis, lattice, position_variance)

    # Mesocrystal: shaped crystal
    outer_ff = ba.Cylinder(20*nm, 50*nm)
    outer_particle = ba.Mesocrystal(crystal, outer_ff)

    # Layers
    layer_1 = ba.Layer(vacuum)
    layer_1.deposit2D(ba.Dilute2D(0.0001/nm2, outer_particle))
    layer_1.setNumberOfSlices(10)
    layer_2 = ba.Layer(substrate_mat)

    # Sample
    sample = ba.Sample()
    sample.addLayer(layer_1)
    sample.addLayer(layer_2)

    return sample


def get_simulation(sample):
    beam = ba.Beam(1e9, 0.1*nm, 0.2*deg)
    n = 200
    detector = ba.SphericalDetector(n, -2*deg, 2*deg, n, 0, 2*deg)
    simulation = ba.ScatteringSimulation(beam, sample, detector)
    return simulation


if __name__ == '__main__':
    sample = get_sample()
    ba.showSample3D(sample, sample_size=250*nm, seed=0)
    simulation = get_simulation(sample)
    result = simulation.simulate()
    ba.plot_datafield(result, unit_aspect=1)
    ba.plt.show()
auto/Examples/gisas/order/MesocrystalWithBasis.py