scholarly journals Decoding crystallography from high-resolution electron imaging and diffraction datasets with deep learning

2019 ◽  
Vol 5 (10) ◽  
pp. eaaw1949 ◽  
Author(s):  
J. A. Aguiar ◽  
M. L. Gong ◽  
R. R. Unocic ◽  
T. Tasdizen ◽  
B. D. Miller

While machine learning has been making enormous strides in many technical areas, it is still massively underused in transmission electron microscopy. To address this, a convolutional neural network model was developed for reliable classification of crystal structures from small numbers of electron images and diffraction patterns with no preferred orientation. Diffraction data containing 571,340 individual crystals divided among seven families, 32 genera, and 230 space groups were used to train the network. Despite the highly imbalanced dataset, the network narrows down the space groups to the top two with over 70% confidence in the worst case and up to 95% in the common cases. As examples, we benchmarked against alloys to two-dimensional materials to cross-validate our deep-learning model against high-resolution transmission electron images and diffraction patterns. We present this result both as a research tool and deep-learning application for diffraction analysis.

Materials containing planar boundaries are of general interest and complete understanding of their structures is important. When direct imaging of the boundaries by, for instance, high-resolution electron microscopy, is impracticable, details of their structure and arrangement may be obtained from electron diffraction patterns. Such patterns are discussed in terms of those from intergrowth tungsten bronzes as specific examples. Fourier-transform calculations for proposed structures have been made to establish, in conjunction with optical-diffraction analogues, the features of the far-field diffraction patterns. These results have been compared with diffraction patterns obtained experimentally by transmission electron microscopy. The aim of the study, to show that the arrangement of the boundaries in these complicated phases can be deduced from their diffraction patterns without the need for high-resolution imaging, has been achieved. The steps to be taken to make these deductions are set out.


Author(s):  
Glen B. Haydon

Analysis of light optical diffraction patterns produced by electron micrographs can easily lead to much nonsense. Such diffraction patterns are referred to as optical transforms and are compared with transforms produced by a variety of mathematical manipulations. In the use of light optical diffraction patterns to study periodicities in macromolecular ultrastructures, a number of potential pitfalls have been rediscovered. The limitations apply to the formation of the electron micrograph as well as its analysis.(1) The high resolution electron micrograph is itself a complex diffraction pattern resulting from the specimen, its stain, and its supporting substrate. Cowley and Moodie (Proc. Phys. Soc. B, LXX 497, 1957) demonstrated changing image patterns with changes in focus. Similar defocus images have been subjected to further light optical diffraction analysis.


Author(s):  
Jan-Olle Malm ◽  
Jan-Olov Bovin

Understanding of catalytic processes requires detailed knowledge of the catalyst. As heterogeneous catalysis is a surface phenomena the understanding of the atomic surface structure of both the active material and the support material is of utmost importance. This work is a high resolution electron microscopy (HREM) study of different phases found in a used automobile catalytic converter.The high resolution micrographs were obtained with a JEM-4000EX working with a structural resolution better than 0.17 nm and equipped with a Gatan 622 TV-camera with an image intensifier. Some work (e.g. EDS-analysis and diffraction) was done with a JEM-2000FX equipped with a Link AN10000 EDX spectrometer. The catalytic converter in this study has been used under normal driving conditions for several years and has also been poisoned by using leaded fuel. To prepare the sample, parts of the monolith were crushed, dispersed in methanol and a drop of the dispersion was placed on the holey carbon grid.


Author(s):  
Jan-Olov Bovin ◽  
Osamu Terasaki ◽  
Jan-Olle Malm ◽  
Sven Lidin ◽  
Sten Andersson

High resolution transmission electron microscopy (HRTEM) is playing an important role in identifying the new icosahedral phases. The selected area diffraction patterns of quasi crystals, recorded with an aperture of the radius of many thousands of Ångströms, consist of dense arrays of well defined sharp spots with five fold dilatation symmetry which makes the interpretation of the diffraction process and the resulting images different from those invoked for usual crystals. The atomic structure of the quasi crystals is not established even if several models are proposed. The correct structure model must of course explain the electron diffraction patterns with 5-, 3- and 2-fold symmetry for the phases but it is also important that the HRTEM images of the alloys match the computer simulated images from the model. We have studied quasi crystals of the alloy Al65Cu20Fe15. The electron microscopes used to obtain high resolution electro micrographs and electron diffraction patterns (EDP) were a (S)TEM JEM-2000FX equipped with EDS and PEELS showing a structural resolution of 2.7 Å and a IVEM JEM-4000EX with a UHP40 high resolution pole piece operated at 400 kV and with a structural resolution of 1.6 Å. This microscope is used with a Gatan 622 TV system with an image intensifier, coupled to a YAG screen. It was found that the crystals of the quasi crystalline materials here investigated were more sensitive to beam damage using 400 kV as electron accelerating voltage than when using 200 kV. Low dose techniques were therefore applied to avoid damage of the structure.


Author(s):  
Shuo Zhang ◽  
Vivek Garg ◽  
Gediminas Gervinskas ◽  
Ross K.W. Marceau ◽  
Emily Chen ◽  
...  

1999 ◽  
Vol 571 ◽  
Author(s):  
N. D. Zakharov ◽  
P. Werner ◽  
V. M. Ustinov ◽  
A.R. Kovsh ◽  
G. E. Cirlin ◽  
...  

ABSTRACTQuantum dot structures containing 2 and 7 layers of small coherent InAs clusters embedded into a Si single crystal matrix were grown by MBE. The structure of these clusters was investigated by high resolution transmission electron microscopy. The crystallographic quality of the structure severely depends on the substrate temperature, growth sequence, and the geometrical parameters of the sample. The investigation demonstrates that Si can incorporate a limited volume of InAs in a form of small coherent clusters about 3 nm in diameter. If the deposited InAs layer exceeds a critical thickness, large dislocated InAs precipitates are formed during Si overgrowth accumulating the excess of InAs.


1980 ◽  
Vol 2 ◽  
Author(s):  
Fernando A. Ponce

ABSTRACTThe structure of the silicon-sapphire interface of CVD silicon on a (1102) sapphire substrate has been studied in crøss section by high resolution transmission electron microscopy. Multibeam images of the interface region have been obtained where both the silicon and sapphire lattices are directly resolved. The interface is observed to be planar and abrupt to the instrument resolution limit of 3 Å. No interfacial phase is evident. Defects are inhomogeneously distributed at the interface: relatively defect-free regions are observed in the silicon layer in addition to regions with high concentration of defects.


1983 ◽  
Vol 219 (1215) ◽  
pp. 111-117 ◽  

The calcite coccoliths from the alga Emiliania huxleyi (Lohmann) Hay and Mohler have been studied by ultra-high resolution electron microscopy. This paper describes the two different types of structure observed, one in the upper elements, the other in the basal plate, or lower element. The former consisted of small, microdomain structures of 300-500 Å (1 Å = 10 -10 m) in length with no strong orientation. At places along these elements, and particularly in the junction between stem and head pieces, triangular patterns of lattice fringes were observed indicating multiple nucleation sites in the structure. In contrast, the lower element consisted of a very thin single crystalline sheet of calcite which could be resolved into a two dimensional lattice image, shown by a computer program that is capable of simulating electron diffraction patterns and lattice images to be a [421] zone of calcite. A possible mechanism for these growth patterns in the formation of coccoliths is discussed, together with the relevance of such mechanisms to biomineralization generally.


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