This tutorial demonstrates how to construct complex shape particles.
All particles implemented in BornAgain are defined by their form factors, their sizes and the materials they are made of. The form factor library provides access to a list of about 20 elementary shapes. A special
ParticleComposition object allows to compose elementary particles into complex shapes and treat the resulting object as a single particle: it can be rotated, translated and included in the layer via a particle layout. The scattering from such a particle will account for coherent interference between sub particles.
ParticleComposition object is created via one of its constructors.
# creates an empty particle composition composition = ParticleComposition() # creates a composition made of a single particle at a given position composition = ParticleComposition(particle, position = kvector_t(0,0,0)) # creates a composition and includes copies of a particle at specified positions ParticleComposition(particle, positions = [pos1, pos2, ...])
The position of the particle defines the relative position of the particle's reference point in the coordinate system of the particle composition.
ParticleComposition can be modified via following methods
# add particle to the composition at specified position composition.addParticle(particle, position = kvector_t(0,0,0)) # add copies of the particles at specified positions composition.addParticles(particle, positions = [pos1, pos2, ...])
In following plot we demonstrate the creation of 3 different compositions
The hollow cross-shape on the left is constructed by adding four copies of the same box shaped particle at 4 different positions
length, width, height = 10.0*nanometer, 10.0*nanometer, 3.0*nanometer box = Particle(box_material, FormFactorBox(length, width, height)) positions = [kvector_t(length, 0, 0), kvector_t(0, -width, 0), kvector_t(-length, 0, 0), kvector_t(0, width, 0)] composition = ParticleComposition(box, positions)
The stack of boxes at the center is constructed by placing 3 boxes made of different materials on top of each other.
length, width, height = 10.0*nanometer, 10.0*nanometer, 5.0*nanometer ff_box = FormFactorBox(length, width, height) composition = ParticleComposition() composition.addParticle(Particle(material1, ff_box), kvector_t(0, 0, 0)) composition.addParticle(Particle(material2, ff_box), kvector_t(0, 0, height)) composition.addParticle(Particle(material3, ff_box), kvector_t(0, 0, 2.0*height))
The full sphere on the right is composed of two truncated spheres, each made of a different material. The bottom half is rotated first by 180 degrees about the Y axis before adding it to the composition.
radius = 16.0*nanometer top_half = Particle(material1, FormFactorTruncatedSphere(radius, radius)) bottom_half = Particle(material2, FormFactorTruncatedSphere(radius, radius)) bottom_half.setRotation(RotationY(180.*degree)) composition = ParticleComposition() composition.addParticle(top_half) composition.addParticle(bottom_half)
Positioning and rotation of a ParticleComposition
ParticleComposition object obeys the same rules as a Particle. It's position and rotation can be changed through the
applyRotation methods and it can be placed in a layer via a
The plot below represents a 3 layer system with a 100-nm-thick middle layer. A particle composition made of two semi-spheres is rotated by 90 degrees about the Y axis and placed right at the center of the middle layer. The corresponding Python code snippet follows.
# defining materials mAmbience = HomogeneousMaterial("Air", 0.0, 0.0) mMiddle= HomogeneousMaterial("Teflon", 2.900e-6, 6.019e-9) mSubstrate = HomogeneousMaterial("Substrate", 3.212e-6, 3.244e-8) mPart1 = HomogeneousMaterial("Part1", 1.245e-5, 5.419e-7) mPart2 = HomogeneousMaterial("Part2", 1.245e-5, 5.419e-7) # defining particle composition made of two half spheres radius = 16.0*nanometer top_half = Particle(mPart1, FormFactorTruncatedSphere(radius, radius)) bottom_half = Particle(mPart2, FormFactorTruncatedSphere(radius, radius)) bottom_half.setRotation(RotationY(180.*degree)) composition = ParticleComposition() composition.addParticle(top_half) composition.addParticle(bottom_half) # building layers air_layer = Layer(mAmbience) thickness = 100*nanometer middle_layer = Layer(mMiddle, thickness) layout = ParticleLayout() layout.addParticle(composition, 1.0, kvector_t(0.0, 0.0, -thickness/2.), RotationY(90.*degree)) middle_layer.addLayout(layout) substrate = Layer(mSubstrate) # building a multilayer multi_layer = MultiLayer() multi_layer.addLayer(air_layer) multi_layer.addLayer(middle_layer) multi_layer.addLayer(substrate)