pyxro 0.1.0

x-ray optics package

pyxro for X-Ray Optics

The python X-Ray Optics package allows for the calculation of reflectivity and photoelectron emission intensities of multilayer samples as a function of incident angle or photon energy.

It is based on YXRO from Yang et al. [doi]. The simulation code includes important x-ray optical effects such as total reflection at grazing incidence, core-level resonance, and standing-wave effects.

The code in this repository is still in development and is composed of two parts:

• pyxro: the main part of the code that allows to create/manipulate samples and run physics simulations.
• webapp: a web interface built with Dash to operate pyxro

Examples

[Mo/Si]_x5 3.4 nm multilayer mirror with oxidized Si layer and C on top

import pyxro.multilayer as xroml

sample = xroml.MultilayerSample(name = 'Mo/Si 3.4 nm')
sample.add_layer(layer = {'name': 'C', 'formula': 'C', 'density': 1.0, 'thickness': 5.0})
sample.add_layer(template='SiO2', layer = {'name': 'SiO2', 'thickness': 8.0})
sample.add_layer(template='Si', layer = {'name': 'Si', 'thickness': 15.0})
sample.add_layer(template='Mo', layer = {'name': 'Mo', 'thickness': 13.6, 'repeat': 5})
sample.add_layer(template='Si', layer = {'name': 'Si', 'thickness': 20.4, 'repeat': 5})
sample.add_layer(template='Si', layer = {'name': 'Substrate'})
sample.get_sample()

	id	name	formula	density	repeat	thickness	molecular_weight	nve	energy_gap
0	1	C	C	1.0	1	5.0	12.0107	4	0.00
1	2	SiO2	SiO2	2.2	1	8.0	60.0843	16	9.00
2	3	Si	Si	2.3	1	15.0	28.0855	4	1.12
3	4	Mo	Mo	10.1	5	13.6	95.9400	6	0.00
4	5	Si	Si	2.3	5	20.4	28.0855	4	1.12
5	6	Substrate	Si	2.3	1	0.0	28.0855	4	1.12

sample.get_fullsample()

	id	name	formula	density	repeat	thickness	molecular_weight	nve	energy_gap	interdiffusion	interdiffusion_type
0	0	Vacuum		0.0	1	100.0	0.0000	0	0.00	0.0	none
1	1	C	C	1.0	1	5.0	12.0107	4	0.00	0.0	none
2	2	SiO2	SiO2	2.2	1	8.0	60.0843	16	9.00	0.0	none
3	3	Si	Si	2.3	1	15.0	28.0855	4	1.12	0.0	none
4	4	Mo_1	Mo	10.1	5	13.6	95.9400	6	0.00	0.0	none
5	5	Si_1	Si	2.3	5	20.4	28.0855	4	1.12	0.0	none
6	4	Mo_2	Mo	10.1	5	13.6	95.9400	6	0.00	0.0	none
7	5	Si_2	Si	2.3	5	20.4	28.0855	4	1.12	0.0	none
8	4	Mo_3	Mo	10.1	5	13.6	95.9400	6	0.00	0.0	none
9	5	Si_3	Si	2.3	5	20.4	28.0855	4	1.12	0.0	none
10	4	Mo_4	Mo	10.1	5	13.6	95.9400	6	0.00	0.0	none
11	5	Si_4	Si	2.3	5	20.4	28.0855	4	1.12	0.0	none
12	4	Mo_5	Mo	10.1	5	13.6	95.9400	6	0.00	0.0	none
13	5	Si_5	Si	2.3	5	20.4	28.0855	4	1.12	0.0	none
14	6	Substrate	Si	2.3	1	0.0	28.0855	4	1.12	NaN	NaN

sample.set_axis(axis='incident_angle', range = (0, 0.02, 10))
sample.set_axis(axis='photon_energy', fixed_value = 3000)
sample.calculate_optical_constants()

Refl = sample.calculate_reflectivity()
Refl.plot(yscale='log', figsize=(4,3));

EF = sample.calculate_electric_field()
EF.T.plot(yincrease=False, figsize=(3,4));

import pyxro.calculation as xrocalc

calc = xrocalc.Calculation(sample)
calc.get_single_photoemission(label = 'Mo', Ank='Mo3d', layers=[4])
calc.photoemission.T.plot(yincrease=False, figsize=(3,4))

calc.photoemission.integrate('depth').plot(figsize=(4,3));

Webapp screenshots

Defining a sample:

Reflectivity calculation:

Electric field calculation:

Relative PES intensities of levels for all incident angles:

Copyright

MLExchange Copyright (c) 2024, The Regents of the University of California, through Lawrence Berkeley National Laboratory (subject to receipt of any required approvals from the U.S. Dept. of Energy). All rights reserved.

If you have questions about your rights to use or distribute this software, please contact Berkeley Lab's Intellectual Property Office at [e-mail].

NOTICE. This Software was developed under funding from the U.S. Department of Energy and the U.S. Government consequently retains certain rights. As such, the U.S. Government has been granted for itself and others acting on its behalf a paid-up, nonexclusive, irrevocable, worldwide license in the Software to reproduce, distribute copies to the public, prepare derivative works, and perform publicly and display publicly, and to permit others to do so.