lpa-xrd 0.9.0

Tools for the simulation of x-ray diffraction.

Line Profile Analysis - X-Ray Diffraction

This project is related to the analysis of crystals containing dislocations by X-ray diffraction. It was developed and used for a study conducted during a research internship at the laboratory of material and structural sciences of the École Nationale Supérieure des Mines de Saint-Étienne. This repository contains the distribution of one of the three published python packages that have been proposed to conduct line profile analyses based on simulation results:

• lpa-input (line profile analysis input generator)
• lpa-xrd (line profile analysis x-ray diffraction simulation program)
• lpa-output (line profile analysis output analyzer)

The repository lpa-workspace contains the parameters and the scripts for the generation of the data used in the study. You can then easily replicate the results obtained or use it as inspiration to take the code in hand and conduct your own calculations. The software is placed in the public domain and you can use it as you wish. However, users are encouraged to contribute to the development and report issues.

Features

The package lpa.xrd can be used to:

• make a local copy of the X-ray diffraction simulator code
• automate the tasks of compilations and executions

Installation

The package is indexed on PyPI and installable directly via pip:

pip install -U lpa-xrd

Examples

Output data files

4608	# No of dislocations in the cell
200000	# Np of point-pairs
  3200	# Square
 2	 0	 0	# diffraction vector, g:
 1	 1	 0	# line vector, l:
0.202470	0.202470	0.000000	# Burgers vector, b in [nm]
0.250000	# C_factor/ nu = 0.345000
0.404940	# lattice parameter, [nm]
L	cos_AL	err_Cos	sin_AL	err_Sin	Cos_2AL	err_Cos_2AL	Sin_2AL	err_Sin_2AL	Cos_3AL	err_Cos_3AL	Sin_3AL	err_Sin_3AL	Cos_4AL	err_Cos_4AL	Sin_4AL	err_Sin_4AL	Cos_5AL	err_Cos_5AL	Sin_5AL	err_Sin_5AL	<eps^2>	bad_points
  11.8	 0.9612154	 0.0000021	 0.0933476	 0.0000031	 0.8701386	 0.0000030	 0.1714553	 0.0000041	 0.7468478	 0.0008511	 0.2258043	 0.0013274	 0.6086918	 0.0011362	 0.2543138	 0.0015160	 0.4702471	 0.0013753	 0.2584702	 0.0016228	 0.0000252	42638
  23.6	 0.8665810	 0.0000030	 0.1707687	 0.0000041	 0.6052743	 0.0000043	 0.2540308	 0.0000049	 0.3411569	 0.0015559	 0.2425574	 0.0016745	 0.1456840	 0.0017478	 0.1720591	 0.0017198	 0.0373021	 0.0017909	 0.0859400	 0.0017526	 0.0000230	42140
  35.4	 0.7379861	 0.0000038	 0.2238752	 0.0000046	 0.3382133	 0.0000050	 0.2410983	 0.0000052	 0.0802127	 0.0017801	 0.1269875	 0.0017336	-0.0024581	 0.0017699	 0.0132620	 0.0017840	 0.0014496	 0.0017637	-0.0397089	 0.0017877	 0.0000217	41685
  47.2	 0.5948167	 0.0000043	 0.2502348	 0.0000049	 0.1419134	 0.0000053	 0.1685363	 0.0000052	-0.0032791	 0.0017689	 0.0117668	 0.0017799	 0.0081841	 0.0017682	-0.0435061	 0.0017774	 0.0147161	 0.0017667	-0.0277220	 0.0017806	 0.0000208	41221
  59.0	 0.4528781	 0.0000047	 0.2515366	 0.0000051	 0.0340490	 0.0000053	 0.0808046	 0.0000052	 0.0031487	 0.0017597	-0.0394095	 0.0017818	 0.0146570	 0.0017650	-0.0274590	 0.0017776	-0.0127916	 0.0017426	-0.0269929	 0.0017997	 0.0000202	40791
  70.8	 0.3243543	 0.0000050	 0.2336830	 0.0000051	-0.0026564	 0.0000053	 0.0090003	 0.0000053	 0.0158562	 0.0017722	-0.0388728	 0.0017641	-0.0100881	 0.0017365	-0.0213947	 0.0018013	-0.0126061	 0.0017664	-0.0507593	 0.0017681	 0.0000196	40351
  82.6	 0.2160115	 0.0000051	 0.2010122	 0.0000051	-0.0011513	 0.0000052	-0.0312326	 0.0000053	 0.0084157	 0.0017491	-0.0207299	 0.0017840	-0.0182648	 0.0017596	-0.0431111	 0.0017706	 0.0020582	 0.0017679	-0.0308282	 0.0017645	 0.0000192	39872
  94.4	 0.1304829	 0.0000052	 0.1599180	 0.0000052	 0.0102773	 0.0000052	-0.0439197	 0.0000052	-0.0125465	 0.0017316	-0.0206975	 0.0017963	-0.0040411	 0.0017634	-0.0470010	 0.0017622	-0.0089315	 0.0017692	 0.0009732	 0.0017602	 0.0000187	39459
 106.2	 0.0683771	 0.0000052	 0.1149025	 0.0000052	 0.0180239	 0.0000052	-0.0372628	 0.0000052	-0.0220605	 0.0017483	-0.0379005	 0.0017732	 0.0038755	 0.0017669	-0.0261968	 0.0017568	-0.0337534	 0.0017571	 0.0051250	 0.0017657	 0.0000184	39038
 118.0	 0.0272849	 0.0000052	 0.0722057	 0.0000052	 0.0149200	 0.0000052	-0.0235532	 0.0000052	-0.0139199	 0.0017560	-0.0502954	 0.0017593	-0.0074092	 0.0017632	 0.0013092	 0.0017568	-0.0321244	 0.0017564	-0.0164403	 0.0017614	 0.0000180	38593
 129.8	 0.0038832	 0.0000052	 0.0346053	 0.0000052	 0.0015528	 0.0000052	-0.0145444	 0.0000052	 0.0004925	 0.0017567	-0.0449161	 0.0017556	-0.0286177	 0.0017548	 0.0075796	 0.0017596	-0.0093185	 0.0017597	-0.0171924	 0.0017556	 0.0000177	38212
 141.6	-0.0061087	 0.0000052	 0.0037970	 0.0000052	-0.0129179	 0.0000051	-0.0190608	 0.0000052	 0.0044642	 0.0017619	-0.0241372	 0.0017484	-0.0388432	 0.0017508	-0.0085551	 0.0017578	-0.0009124	 0.0017560	-0.0061874	 0.0017553	 0.0000175	37792
 153.4	-0.0065594	 0.0000051	-0.0188136	 0.0000052	-0.0197994	 0.0000051	-0.0324252	 0.0000052	-0.0051803	 0.0017567	-0.0022034	 0.0017500	-0.0248754	 0.0017549	-0.0181516	 0.0017503	-0.0005297	 0.0017574	-0.0022869	 0.0017494	 0.0000172	37371
 165.2	-0.0010009	 0.0000051	-0.0335534	 0.0000052	-0.0167724	 0.0000051	-0.0453826	 0.0000052	-0.0226977	 0.0017476	 0.0089888	 0.0017540	-0.0072835	 0.0017488	-0.0119663	 0.0017536	 0.0028156	 0.0017559	-0.0031082	 0.0017468	 0.0000170	36983
 177.0	 0.0073620	 0.0000051	-0.0402837	 0.0000051	-0.0062724	 0.0000051	-0.0515630	 0.0000051	-0.0399376	 0.0017464	 0.0016746	 0.0017492	-0.0037399	 0.0017500	-0.0019716	 0.0017483	 0.0071393	 0.0017511	 0.0027499	 0.0017472	 0.0000168	36586
 188.8	 0.0158582	 0.0000051	-0.0409735	 0.0000051	 0.0036469	 0.0000051	-0.0473049	 0.0000051	-0.0425736	 0.0017457	-0.0155699	 0.0017448	-0.0018466	 0.0017527	 0.0026666	 0.0017414	 0.0020900	 0.0017497	 0.0124803	 0.0017441	 0.0000166	36182
 200.6	 0.0227334	 0.0000051	-0.0371576	 0.0000051	 0.0085334	 0.0000051	-0.0337201	 0.0000051	-0.0303306	 0.0017474	-0.0240984	 0.0017399	-0.0041470	 0.0017514	 0.0006563	 0.0017385	-0.0052252	 0.0017416	 0.0134191	 0.0017480	 0.0000164	35793
 212.4	 0.0265865	 0.0000051	-0.0313617	 0.0000051	 0.0060522	 0.0000051	-0.0172591	 0.0000051	-0.0158474	 0.0017447	-0.0203815	 0.0017401	-0.0011870	 0.0017470	-0.0008468	 0.0017389	-0.0032276	 0.0017402	 0.0103123	 0.0017455	 0.0000162	35412

User guide

The directory tests/ contains several examples of package module usage. The docstrings are carefully written and it is recommended to refer to the documentation with the help() command.