Interference function of two-dimensional lattice

The interference function of a 2D lattice is used to model the scattering from particles positioned at some regular intervals.

The generated layout, the lattice, is characterised by its base vectors a and b (in direct space) and the angle between these two vectors. The finite size effects and/or divergence of the lattice from an ideal crystal are modelled with the help of two dimensional decay functions.

See BornAgain user manual (Chapter 3.4.2, Two Dimensional Lattice) for details about the theory.

InterferenceFunction2DLattice constructor

The interference function is created using its constructor

InterferenceFunction2DLattice(length_1, length_2, alpha, xi=0.0)
"""
length1, length2 : lengths of the lattice cell, in nanometers
alpha            : angle between lattice vectors, in radians
xi               : rotation of the lattice with respect to the x-axis, in radians
"""

Length1 and length2 are lengths of lattice vectors a,b expressed in nanometers (see plot below). Alpha is the angle between the lattice basis vectors a, b in direct space (in radians). Xi is the angle defining the lattice orientation . It is taken as the angle between the a vector of the lattice basis and the x-axis of the reference cartesian frame. It is expressed in radians and set to 0 by default.

When the beam azimuthal angle phi_f is zero, the beam direction coincides with x-axis of the reference frame, so xi angle can be considered as the lattice rotation with respect to the beam.

Convenience functions

Two convenience functions allow to create square and hexagonal interference functions without the need to specify the second lattice vector or the lattice angle.

 
# interference function of a square lattice
f = InterferenceFunction2DLattice.createSquare(25.0*nm, 45.0*deg)

# interference function of a hexagonal lattice
f = InterferenceFunction2DLattice.createHexagonal(25.0*nm, 45.0*deg)

Here two lattices are created, one square and one hexagonal, rotated with respect to the beam by 45.0*deg.

Decay function

To account for finite size effects of the lattice, a decay function should be assigned to the interference function.

Xd, Yd on the plot below represent an orthonormal coordinate system of the decay distribution in real space  which is rotated by the angle gamma with respect to the first lattice vector a. The decay lengths lambda_x and lambda_y are given in nanometers.

BornAgain supports three types of two-dimensional decay functions in reciprocal space:

# Two-dimensional Cauchy decay function
FTDecayFunction2DCauchy(lambda_x, lambda_y, gamma=0)

# Two-dimensional Gauss decay function
FTDecayFunction2DGauss(lambda_x, lambda_y, gamma=0)

# Two-dimensional Voigt decay function
FTDecayFunction2DVoigt(lambda_x, lambda_y, eta, gamma=0)

The parameters of the Cauchy and Gauss constructors are the same

lambda_x  : the decay length in nanometers along x-axis of the distribution
lambda_y  : the decay length in nanometers along y-axis of the distribution
gamma     : distribution orientation with respect to the first lattice vector

In the case of the Voigt distribution, an additional dimensionless parameter eta is used to balance between Gaussian and Cauchy profiles.

Setting the decay function

To set the decay function to the interference function, the setDecayFunction method should be used right after interference function initialization. In the code snippet below we create an interference function of a hexagonal lattice with lattice constant 20 nm and axis vector a coinciding with the beam direction, and set a FTDecayFunction2DCauchy decay function to it. The decay lengths are selected to be the same (1000 nm along each axis) and the Xd axis of the decay function is selected to coincide with lattice vector a.

 
f = InterferenceFunction2DLattice(20*nm, 20*nm, 120*deg)
f.setDecayFunction(FTDecayFunction2DCauchy(1000*nm, 1000*nm))
A typical value of the decay length of the interference function gives a measure of the lattice coherence in the corresponding direction and should be normally much larger than the lattice length. Please also note, that small decay lengths (of the order of lattice lengths or smaller) lead to a significant increase of simulation time.

 

Particle density

The computational kernel provides an automatic calculation of particle densities using the parameters of the 2D lattice. This means, that user's settings of particle densities via the ParticleLayout.setParticleDensity() method (which is a required step in the case of a 1D interference function and radial paracrystal initialization) is not necessary.

Complete example

In the code below we collect together all the code required for the initialization of a two dimensional lattice interference function.

interference = ba.InterferenceFunction2DLattice.createSquare(25.0*nm, 45.*deg)
pdf = ba.FTDecayFunction2DCauchy(300.0*nm, 300.0*nm)
interference.setDecayFunction(pdf)
 
ff = ba.FormFactorCylinder(3.*nm, 3.*nm)
cylinder = ba.Particle(m_particle, ff)
particle_layout = ba.ParticleLayout()
particle_layout.addParticle(cylinder)
particle_layout.setInterferenceFunction(interference)

The complete example can be found here.

Interference function of 2D lattice in GUI

To initialize InterferenceFunction2DLattice in the graphical user interface, the corresponding object has to be connected with ParticleLayout and its parameters (lattice length, angles, decay function parameters) adjusted in the property editor.

Please note, that the value of Delta parameter (angle between Xd, Yd axes of the decay function) should not be changed. In the next versions of GUI it will be excluded from the interface.