Frontiers of Materials Research A Decadal Survey (2019) / Chapter Skim
Currently Skimming:
4 Research Tools, Methods, Infrastructure, and Facilities
4 Research Tools, Methods, Infrastructure, and Facilities
Pages 162-219
The Chapter Skim interface presents what we've algorithmically identified as the most significant single chunk of text within every page in the chapter.
Select key terms on the right to highlight them within pages of the chapter.
From page 162... ...
Last, the current and emerging capabilities available at intermediate-scale facilities as well as national user facilities are highlighted (Section 4.5)
|
From page 163... ...
Advanced aberration-corrected scanning transmis sion electron microscopes (STEMs) can now achieve 0.5 Å resolution in TEM and FIGURE 4.1 Improvements in the spatial resolution in light and electron microscopy.
|
From page 164... ...
In parallel with instrumentation, electron microscopy techniques have also made substantial advances. One of the main advantages of electrons for imaging -- namely, their strong interaction with matter -- was long thought to pose a challenge in the quantitative interpretation of image intensities.
|
From page 165... ...
Atom probe tomography (APT) is the only currently available material analysis technique offering extensive capabilities for simultaneous 3D imaging and chemical composition measurements at the atomic scale.
|
From page 166... ...
Diercks, et al., 2018, Three-dimensional nanoscale characterisation of materials by atom probe tomography, International Materials Reviews 63(2)
|
From page 167... ...
As more scanning probes achieve this speed, the range of dynamic processes that can be quantified will increase. While an optimal pathway is not yet clear, the potential implementation of quantum computation requires characterization of quantum mechanics-based be havior in a variety of settings: quantum optics at multiple frequencies, electronic transport in various materials configurations, and manipulation of matter at the atomic scale.
|
From page 168... ...
Integrating the concepts of big data and machine learning could yield unexpected insight into complex behavior in functional materials. 4.1.4 Time-Resolved, Especially Ultrafast Methods In the past decade, significant advances in time-resolved, ultrafast methods have been achieved with picosecond resolution routine, femtosecond common, and attosecond emerging.
|
From page 169... ...
This is because the X-ray tools presently lack the spatial resolution to probe quantum matter on the relevant length scales. The combined spectral, spatial, and temporal sensitivity enabled by emerg ing high brightness X-ray sources will dramatically change this situation.
|
From page 170... ...
This growth was made possible by significant advances in computer-based control, sensing, and data acquisition, and has resulted in novel experimental toolsets and methodologies that were not possible a decade ago. These advances have enabled a move from qualitative ob servations to digital data sets that can be mined, filtered, searched, quantified, and stored with increased fidelity and operability.
|
From page 171... ...
R e s e a r c h To o l s , M e t h o d s , I n f r a s t r u c t u r e , a n d Fa c i l i t i e s 171 FIGURE 4.2 An experimental FIB/SEM (focused ion beam-scanning electron microscope) tomog raphy slice of a sample prepared by embedding silica beads in epoxy (a)
|
From page 172... ...
As an example of the success of these methods, 3D data sets of polycrystalline microstructures have been obtained for a variety of aerospace aluminum, titanium, and nickel alloys, and recent in situ 4D synchrotron experiments have elucidated the importance of residual stress and the redistribution of stresses during plastic deformation.14 A compact ultra-high-temperature tensile testing instrument, fab ricated for in situ X-ray microtomography using synchrotron radiation, has been used to obtain real-time X-ray microtomographic imaging of the failure mecha nisms of ceramic-matrix composites under mechanical load at temperatures up to 2300°C in controlled environments.15 It should also be noted that X-ray diffraction studies of hard materials have historically been conducted in multiuser synchro tron facilities, but significantly enhanced laboratory-scale systems have emerged in recent years and hold the promise for much more widespread availability and use of this technique. At the same time, improvements in experimental tools and accompanying modeling of mechanical properties at nanoscale to micron-scale dimensions have enabled mechanical properties to be quantified at a variety of length scales down to ~100 nm, enabling the quantitative study of micro- and mesoscale unit deformation processes with unprecedented spatial precision.
|
From page 173... ...
Dynamic sampling approaches, where data are collected efficiently and iteratively based on prior training using machine learning methods, have ap peared in the literature for 2D data collection using a single modality,16 and these methods will provide greater benefit in 3D because of the exponential growth in collection time. Other examples include the ability to detect anomalies and other rare features in data collection using lookup tables and dictionary-based approaches, which may potentially allow for refining analysis dynamically for unknown features based on prior knowledge of the expected structure.
|
From page 174... ...
across length scales will transform materials sci ence in a revolutionary way. Specific examples emerging of the possibilities and power of precision synthesis include molecular engineering of catalytic materials for selective reactivity, control of electrochemical energy conversion with atomi cally precise materials, new biodegradable polymers with control of degradation rate via sequence control, precision placement of nitrogen vacancy center defects in diamond to create materials for quantum information, and self-assembly of peptide amphiphiles into fibrous and micellar structures with extraordinary bioactivity.
|
From page 175... ...
The past decade has seen significant advances in the design toolbox to build 3D structures, and with each development the number of degrees of free dom increases and this enables construction of more intricate shapes. The first approach to 3D structures was achieved by bundling DNA helices in a honeycomb structure.
|
From page 176... ...
176 F r o n t i e r s o f M at e r i a l s R e s e a r c h FIGURE 4.3 LEGO-like building blocks.
|
From page 177... ...
. Advances in the ability to fabricate 3D structures at the micro- and nanolength scales were achieved.20 This includes advances in AM techniques and inks based on metals, metal oxides, biomaterials, and biocompatible polymers.
|
From page 178... ...
Rogers, 2017, Printing, folding and assembly methods for forming 3D mesostructures in advanced materials, Nature Reviews Materials 2:17019, © 2017. cuts better than narrower ones, as the maximum strain is reduced.
|
From page 179... ...
Yi, and R Kamien, 2017, Programmable kiri-kirigami metamaterials, Advanced Materials 29:1604262, © 2016 WILEY‐VCH Verlag GmbH & Co.
|
From page 180... ...
26 D.L. Bourell, 2016, Perspectives on additive manufacturing, Annual Review of Materials Research 46:1-18.
|
From page 181... ...
Developing integrated computational materials engineering capabilities together with high-throughput characterization techniques to accelerate the development to deployment cycle of AM; and 4. Developing new processes and machines with increased deposition rates, build volumes, and mechanical properties.
|
From page 182... ...
4.2.5 Cold Gas Dynamic Spraying Cold gas dynamic spraying, commonly referred to as "cold spray," is a solid state material deposition process that uses powder particles sprayed at high velocity onto a substrate. The powder particles plastically deform upon impact, creating a metallurgical bond between the powder and the substrate.
|
From page 183... ...
Wissenbach, and R Poprawe, 2012, Laser additive manufacturing of metallic components: Materials, processes and mechanisms, International Materials Reviews 57(3)
|
From page 184... ...
In order to advance beyond these limita tions, it is necessary to develop routine methods that provide detailed knowledge about processes that occur during a reaction as well as active modeling that allows modification of a growth in real time. There have been limited recent attempts to do this -- for example, where a crystal growth process is observed through neutron scattering, but this field is wide open for advances.
|
From page 185... ...
4.3.1 Integrated Computational Materials Engineering and Materials Genome Initiatives Two initiatives began during the past decade that aimed to accelerate the timeline from development to deployment of a material, by highlighting the ben efits of experiment and computation working together, and the need for materials computational design at all stages of the manufacturing process.
|
From page 186... ...
31 National Research Council, 2008, Integrated Computational Materials Engineering: A Transforma tional Discipline for Improved Competitiveness and National Security, The National Academies Press, Washington, D.C., https://doi.org/10.17226/12199.
|
From page 187... ...
An example of the acceleration of the discovery of materials through a combination of quantum mechanical calculations, synthesis, and experiments is the design and optimization of liquid crystal sensors.37 These sensors work on the principle of the selective displacement of liquid crystal molecules by analytes that results in an optically detected transition of the liquid crystal. Liquid crystals are in general sensitive to ultraviolet light, poisons/pollutants, and strain.
|
From page 188... ...
4.3.2 Computational Materials Science and Engineering Over the past decade, there have been significant improvements in modeling materials on multiple length scales, including quantum mechanical, atomic, meso scale (course-grained or phase field) , and continuum scales, in addition to statistical methods.
|
From page 189... ...
Troyer, and P Werner, 2010, Dynamical mean field solution of the Bose-Hubbard model, Physical Review Letters 105:096402.
|
From page 190... ...
Machine learning has helped develop such potentials, as described in Section 4.3.3. Mesoscale modeling has also had significant advancements over the past de cade.
|
From page 191... ...
Examples include progress in image recognition for microstructure identification and the use of the parallel advances in brightness and power from scattering methods, such as X-ray and neutron scattering, and computational materials science that promise to advance the field of scattering science by elevating the interrogation of data from scattering experiments. A grand challenge in computational materials science is to design the electronic structure of materials directly from first principles, to go from physical/mechani cal properties to structure and atomic constituents, rather than the usual other way around.
|
From page 192... ...
Although training is usually necessary, once set up, these models are able to calculate a wide range of properties, with high ac curacy, at large scale, and at speeds orders of magnitude faster than conventional computational methods. Supervised machine learning algorithms that have been applied to materials include random forests, kernel ridge regression, and multilayer perceptron artificial neural networks.
|
From page 193... ...
Armiento, 2016, Machine learning energies of 2 million elpasolite (ABC2D6) crystals, Physical Review Letters 117:135502, https://doi.org/10.1103/ PhysRevLett.117.135502, https://creativecommons.org/licenses/by/3.0/.
|
From page 194... ...
Recently,51 a deep convolutional neural network model, trained so that no manual feature selection was necessary, predicted ground-state energies of an electron in a random 2D potential to within chemical accuracies with no analytic form for either the potential or ground-state energy. 4.3.4 Quantum Computing as a Computational Materials Tool Chapter 2 describes the MR that has been under way for improved qubits.
|
From page 195... ...
Using a one-dimensional (1D) chain of trapped alkali-metal atoms54 as a 51-qubit quantum simulator, researchers ob served a quantum phase transition.
|
From page 196... ...
Some of the achievements of the past decade in using machine learning, a heav ily data-driven technique, to advance materials understanding were summarized in Section 4.3.3. Other uses of materials data, combined with data mining tools, are to search for new materials compositions.
|
From page 197... ...
Data-driven approaches are poised to dramatically increase the productivity of materials research, but realizing the true potential is predicated on the develop ment of a seamless Materials Data Infrastructure (MDI) that allows for the storing, sharing, searching, analysis, and learning from data spread over multiple sites.
|
From page 198... ...
For relatively simple systems, schemas already exist -- for example, the Crystallographic Information File format used by crystallography. For a general approach, NIST has developed a Materials Data Curation System, which requires each subdiscipline to define a schema that describes the type of data to be curated.
|
From page 199... ...
Characteriza tion and data analytics can still be rate limiting. A 2014 publication on high-throughput synthesis and characterization of bulk metallic glasses highlights the progress made in that area.60 More than 3,000 al loy compositions were analyzed for both glass-forming ability and thermoplastic formability, an indication of their ability to respond to strain, through a creative methodology.
|
From page 200... ...
:494-500, © 2014. 4.4.2 Predictive Experimental Materials Design and Combined Experimental/Computational Analysis Accompanied by advances in first-principles calculations, molecular-dynamics simulations, machine learning, and other data analytics tools, predictive material design is fast becoming the norm, accelerating materials discovery.
|
From page 201... ...
Such a scenario is achievable, given the advances made in the past decade, discussed earlier in this chapter, in tools that can interrogate materials with atomic-scale precision and computational techniques that aim to predict material structure and dynamics under laboratory conditions. An early vision of conjugated experimental and computational analysis was proposed by the European Theoretical Spectroscopy Facility,62 which promotes standardization of computational codes, libraries, and tools to facilitate broad usage particularly by experimentalists.
|
From page 202... ...
The case for continued investment in develop ing new instrumentation and techniques for MR is made, both through university investment and at national user facilities. 4.5.1 Research Infrastructure The field of MR and engineering is a highly research-instrumentation-intensive discipline.
|
From page 203... ...
. This program is extremely competi tive, and the chances of getting funded are so low that it is inadequate to support the research instrumentation needed at major research universities.
|
From page 204... ...
. The following are recommended new materials research facilities as described in the Mate rialsLab1 Strategic Plan: Granular Materials Facility, Brazing and/or Welding Facility, Electrolysis of Molten Glasses, Diffusion Measurements, Float Zone Furnace, Biomaterials Facility, and 3D Bioprinting.
|
From page 205... ...
1 NASA, 2016, "NASA Selects 16 Proposals for MaterialsLab Investigations Aboard the In ternational Space Station," August 2, https://www.nasa.gov/feature/nasa-selects-16-proposals for-materialslab-investigations-aboard-the-international-space.
|
From page 206... ...
The difference is particularly striking when visiting universities labora tory facilities in other countries, in which a stronger commitment to infrastructure revitalization often is evident. 4.5.3 Midscale Instrumentation/Facilities Midscale research facilities include many of the characterization, synthesis, and processing facilities discussed in earlier sections, and complement the national user facilities discussed below.
|
From page 207... ...
, has been a recognized challenge for some time.68 The ability to study materials at extreme conditions -- for example, in high magnetic fields while under extreme pressure, at very low or high temperature, with light or neutron scattering, or with scanning probes -- has become an important direction of MR on a global scale and is a prime example of the midscale funding gap. The capability to produce the desired environment is often beyond the scale of what a principal investigator can afford and also not within the budget of large-scale user facilities.
|
From page 208... ...
Further, light sources have been improving at a rapid rate -- the rate of increase in brightness of X-ray sources in the past 30 years exceeds that of Moore's law for transistors in the same period. The fulfillment of the promise, and the exciting future possibilities, of synchrotron light sources has been amply documented, for example, in these DOE reports: Next Generation Photon Sources for Grand Challenges in Science and Energy, Report of the Workshop on Solving Science and Energy Grand Challenges with Next-Generation
|
From page 209... ...
synchrotron light sources, and future upgrades are planned for two of the existing sources, the Advanced Photon Source Upgrade (APS-U) and the Advanced Light Source Upgrade, as shown in Figure 4.9.
|
From page 210... ...
The plot illustrates the competitiveness of the international scene in both synchrotron and free electron laser light sources. SOURCE: Deutsches Elektronen-Syn chrotron (DESY)
|
From page 211... ...
The SNS first target station now operates with 19 specialized state-of-the-art instruments dedicated to MR, spanning techniques aimed at structures at the meso-, nano-, or atomic-length scales, and dynamics on the micro- to picosecond time scales. At the same time, the continuous reactor sources of neutrons, including the NIST Center for Neu tron Research and the High Flux Isotope Reactor at ORNL, have seen significant improvements in the availability of cold neutron instrumentation.
|
From page 212... ...
The role of quantum fluctuations, and in particular fractionalized excitations, has been an overriding theme in the problem of quantum spin liquids. Inelastic neutron scattering has shown evidence for several different fractional exci tations: spinons in Herbertsmithite,72 which is possibly an example of a Heisenberg quantum spin liquid; magnetic Majorana fermions in α-RuCl3, which is believed to be proximate to a Kitaev quantum spin liquid; and excitations that are formally equivalent to the elusive magnetic monopoles in so-called spin-ice.
|
From page 213... ...
Magnetic fields, by virtue of being both a thermodynamic variable and a vector quantity, can separate competing energy scales, as in quantum fluids and quantum spin liquids, and can induce new states of quantum matter (a quantum phase transition induced at absolute zero by varying for example the magnetic field) , such as magnetic Bose Einstein condensates and spin supersolids.
|
From page 214... ...
This would allow the investigation of the neutron and X-ray scattering properties of materials in high magnetic fields.75 Currently, the highest field magnet on a beam line worldwide is a 26 T system at the Helmholtz Zentrum Berlin developed by the National High Magnetic Fields Laboratory. 4.5.8 Advanced Computational Facilities Advanced Computational Facilities have played a major role in promoting and facilitating the leap forward in both predictive modeling of functional material and in developing the framework for understanding characteristics of materials at multiscales.
|
From page 215... ...
These computer hardware advances cou pled with a global effort in the development of refined computational codes suit able for application to challenging problems, at a variety of length and time scales, have enabled simulations of complex phenomena, which only a decade back were unimaginable. The material science community has been one of the biggest benefi ciaries of these advances given the relevance of computational techniques used by researcher on collaborative projects that were initiated first under the Nanoscience and Nanotechnology Initiative and more recently under MGI.
|
From page 216... ...
These range from the most funda mental research to product realization, including experimental and model ing capabilities enabled by advances in computing, to achieve the aim that by 2030 the United States is the leader in the field. Key Finding: Infrastructure at all levels, from midscale instrumentation for materials characterization, synthesis, and processing with purchase costs of $4 million to $100 million in universities and national laboratories to large-scale research centers like synchrotron light sources, free electron lasers, neutron scattering sources, high field magnets, and superconductors is essential for the health of the U.S.
|
From page 217... ...
Recommendation: All agencies that fund materials research, with the Na tional Science Foundation and Department of Energy coordinating, should support research in the area of materials precision synthesis, particularly new methods that test the limits of what is fundamentally achievable and a new understanding of whether the levels of precision that can be achieved actually result in desired or interesting properties. The supported research should clarify when and how exquisitely precise synthesis is essential to achieving new functionality in materials.
|
From page 218... ...
Finding: Computer-intensive fields such as artificial intelligence, machine learning, and "big data" collection and analysis are now beginning to have a significant impact in materials science, the impact of which researchers are just beginning to see. To realize the full potential of this revolution, it is es sential that researchers have access to the most advanced computer hardware and software.
|
From page 219... ...
Additionally, major state-of-the art facilities such as synchrotron light sources, free electron lasers, neutron scat tering sources, high field magnets, and supercomputers are needed to attract and retain top researchers. Simply put, if the United States does not maintain leadership with major state-of-the art facilities, the erosion will only accelerate and hinder the U.S.
|
Key Terms
This material may be derived from roughly machine-read images, and so is provided only to facilitate research.
More
information on Chapter Skim is available.