Data from: Multiple origins of extra electron diffractions in fcc metals
Data files
Jul 18, 2024 version files 26 GB
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cu-ace.tar.gz
782.42 MB
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dft.tar.gz
890.37 MB
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experiments.zip
132 MB
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fig-crconi.tar.gz
1.62 GB
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jld.tar.gz
4.86 GB
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ni.tar.gz
17.71 GB
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notebooks.tar.gz
1.74 MB
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README.md
4.13 KB
Abstract
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.
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.
h5oina is a proprietary data format from Oxford Instruments, which can also be freely accessed using Python (instructions).
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