Example: Multiple Interaction Potentials

Trajectories of hydrogen and helium ions at 2 keV on a layered TiO2-Al-Si target.

This example demonstrates the ability of rustbca to include multiple interaction potentials. In particular, this example shows 2 keV hydrogen and helium incident on a layered TiO2-Al-Si target. Helium interacts with all target species with a Lennard-Jones 6.5-6 potential. Hydrogen interacts with all target species with a Kr-C screened potential. All target species interact with each other through Kr-C potentials.

The input file is included below:

''' [options] name = "2000.0eV_0.0001deg_He_H_TiO2_Al_Si" track_trajectories = true track_recoils = true track_recoil_trajectories = true stream_size = 8000 weak_collision_order = 0 suppress_deep_recoils = false high_energy_free_flight_paths = false electronic_stopping_mode = "LOW_ENERGY_NONLOCAL" mean_free_path_model = "LIQUID" interaction_potential = [ ["KR_C", {"LENNARD_JONES_65_6"={sigma = 0.8E-10, epsilon = 5E-19}}], [{"LENNARD_JONES_65_6"={sigma = 0.8E-10, epsilon = 5E-19}}, "KR_C"] ] scattering_integral = [ ["MENDENHALL_WELLER", {"GAUSS_MEHLER"={n_points = 100}}], [{"GAUSS_MEHLER"={n_points = 100}}, "MENDENHALL_WELLER"] ] root_finder = [ [{"NEWTON"={max_iterations=100, tolerance=1E-6}}, {"POLYNOMIAL"={complex_threshold=1E-12}}], [{"POLYNOMIAL"={complex_threshold=1E-12}}, {"NEWTON"={max_iterations=100, tolerance=1E-6}}] ] use_hdf5 = false num_threads = 4 num_chunks = 10

[particle_parameters] length_unit = "MICRON" energy_unit = "EV" mass_unit = "AMU" N = [ 10, 10] m = [ 4.002602, 1.008] Z = [ 2, 1] E = [ 2000.0, 2000.0] Ec = [ 0.1, 0.1] Es = [ 0.0, 1.0] interaction_index = [0, 1] pos = [ [ -1.7453292519934434e-8, 0.0, 0.0,], [ -1.7453292519934434e-8, 0.0, 0.0,],] dir = [ [ 0.9999999999984769, 1.7453292519934434e-6, 0.0,], [ 0.9999999999984769, 1.7453292519934434e-6, 0.0,],] particle_input_filename = ""

[mesh_2d_input] length_unit = "MICRON" coordinate_sets = [ [ 0.0, 0.01, 0.0, 0.5, 0.5, -0.5,], [ 0.0, 0.01, 0.01, -0.5, 0.5, -0.5,], [ 0.01, 0.01, 0.04, -0.5, 0.5, -0.5,], [ 0.01, 0.04, 0.04, 0.5, 0.5, -0.5,], [ 0.04, 0.5, 0.04, 0.5, 0.5, -0.5,], [ 0.04, 0.5, 0.5, -0.5, 0.5, -0.5,],] densities = [ [ 3.0e+28, 6.0e+28, 0.0, 0.0,], [ 3.0e+28, 6.0e+28, 0.0, 0.0,], [ 0.0, 0.0, 6.026e+28, 0.0,], [ 0.0, 0.0, 6.026e+28, 0.0,], [ 0.0, 0.0, 0.0, 4.996e+28,], [ 0.0, 0.0, 0.0, 4.996e+28,],] boundary_points = [ [ 0.0, 0.5,], [ 0.5, 0.5,], [ 0.5, -0.5,], [ 0.0, -0.5,],] simulation_boundary_points = [ [ 0.6, -0.6,], [ -0.1, -0.6,], [ -0.1, 0.6,], [ 0.6, 0.6,], [ 0.6, -0.6,],]

[material_parameters] energy_unit = "EV" mass_unit = "AMU" Eb = [ 3.0, 2.58, 3.0, 0.0,] Es = [ 4.84, 2.58, 3.39, 4.72,] Ec = [ 3.5, 2.0, 3.0, 1.5,] n = [ 5.67e+28, 4.291e+28, 6.026e+28, 4.996e+28,] Z = [ 22, 8, 13, 14,] m = [ 47.867, 15.9994, 26.98, 28.08553,] interaction_index = [0, 0, 0, 0] electronic_stopping_correction_factor = 1.0 energy_barrier_thickness = 6.71e-5 '''