DOI: 10.5061/dryad.qnk98sfr1
title: Data from: Multiple origins of extra electron diffractions in fcc metals

description: Diffuse intensities in the electron diffraction patterns of concentrated
 face-centered cubic solid solutions have been widely attributed to
 chemical short-range order, although this connection has been recently
 questioned. This article explores the many non-ordering origins of
 commonly reported features using a combination of experimental electron
 microscopy and multislice diffraction simulations, which suggest that
 diffuse intensities largely represent thermal and static displacement
 scattering. A number of observations may reflect additional contributions
 from planar defects, surface terminations incommensurate with bulk
 periodicity, or weaker dynamical effects.
description: # Multiple origins of extra electron diffractions in fcc metals
 [https://doi.org/10.5061/dryad.qnk98sfr1](https://doi.org/10.5061/dryad.qnk98sfr1) Data deposition for article of the same name. ## Description of the data and file structure **experiment.zip** contains underlying images/data for experimental figures. Each subdirectory contains data associated with one figure (fig1, sup fig 2, etc.). dm3 and dm4 are proprietary data formats from Gatan, which can be freely accessed using [py4DSTEM](https://py4dstem.readthedocs.io/en/latest/api/py4DSTEM.html). h5oina is a proprietary data format from Oxford Instruments, which can also be freely accessed using Python ([instructions](https://www.oxinst.com/blogs/taking-advantage-of-the-h5oina-file-format-using-python)). **notebooks.tar.gz** contains various IJulia *.ipynb* notebooks used for generation, analysis, and plotting. Most simulation configurations were generated in *generating_arbitrary_orientations.ipynb* using a fluid collection of ad hoc scripts that are not included (though all such structures are). **jld.tar.gz** contains serialized versions of the data used in the notebooks, in the *.jld* format used by the JLD2 Julia package. **fig-crconi.tar.gz** contains LAMMPS and abTEM simulation data for Fig. 1 and Fig. S6. Fig. 1 was generated in *fig-crconi.ipynb*, using helper functions in *tem.jl.* Cosmetic styling functions are not included. Fig. S6 was generated in *fig-sro.ipynb.* Configurations were generated in *large_epi_mc_cell.ipynb*; *epimc-nei.jld* and *epimc-occ.jld* are associated data. Locations of abtem run directories are as follows. abTEM was run with *fp.py* scripts, with output saved in the *.npy* format. Associated LAMMPS runs are in parent directories. **1D** za110xy10/218/abtem0k **1G** za110xy10/218/abtem293k **1J** za110xy10/218/ppp-nvt293k/abtem **1M** za110xy10/218/ppp-cg/abtem **1E** za111xy10/135/abtem0k **1H** za111xy10/135/abtem293k **1K** za111xy10/135/ppp-nvt293k/abtem **1N** za111xy10/135/ppp-cg/abtem **1F** za112xy10/378/abtem0k **1I** za112xy10/378/abtem293k **1L** za112xy10/378/ppp-nvt293k/abtem **1O** za112xy10/378/ppp-cg/abtem **S6C** za111xy10/135sro600k/ppp-nvt293k/abtem **S6G** za111xy10/135sro600k/ppp-cg/abtem **S6D** za112xy10/378sro600k/ppp-nvt293k/abtem **S6H** za112xy10/378sro600k/ppp-cg/abtem **cu-ace.tar.gz** contains LAMMPS and abTEM simulation data for Fig. S7. Fig. S7 was generated in *fig-thermal-cu2.ipynb*. Locations of abtem run directories are as follows. Associated LAMMPS runs are in parent directories. **S7A** za110xy10/ppp-nvt77k/abtem2s0.02 **S7B** za110xy10/ppp-nvt293k/abtem2s0.02 **S7C** za111xy10/ppp-nvt77k/abtem2s0.02 **S7D** za111xy10/ppp-nvt293k/abtem2s0.02 **S7E** za112xy10/ppp-nvt77k/abtem2s0.02 **S7F** za112xy10/ppp-nvt293k/abtem2s0.02 In all of these paths, directories are named according to the zone axis (e.g. za112) and cell x/y dimension in nm (e.g. xy10). Subdirectories are named according to the number of atomic layers along the ZA (e.g. 378) and, if not chemically random, the equilibration temperature of the approximate short-range order (SRO) model (e.g. sro600k). Subsubdirectories are named according to the LAMMPS boundary conditions (ppp) and simulation type. I.e., NVT ensemble at 293K (nvt293k) or conjugate gradient relaxation (cg). abTEM simulations are stored in "abtem" subdirectories. **ni.tar.gz** contrains abTEM simulation data for Fig. 2 and Fig. S8. These figures were generated in *fig-dynamical4.ipynb*. Data are stored in *thicknesses.jld*. For each ZA (e.g. za111xy10 as above), structures are stored in LAMMPS format (in.lmp) in the Nlayers directory, where the subdirectory indicates the number of atomic layers along the ZA. abTEM data are stored in the **abtem2s0.05** directories. **dft.tar.gz** contains VASP data for Fig. S1 in the format {crconi,vconi}/cupt24/eta$(eta)/alpha0.0/[1-10], where $eta is the long-range order parameter. Fig. S1 was generated in *fig-wave.ipynb*. ## Code/Software abtem v1.0.0beta35 LAMMPS compiled for NNP (29 Oct 2020) and ACE potentials (8 Feb 2023) VASP v5.4.4