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Quantitative measurements of dislocations in metals for advancing predictive simulations

LLNL applications require scientists to predict how materials evolve under various thermomechanical conditions. While this is achieved through physics-based simulations, uncertainty in the predictions of mechanical properties remains a serious challenge that limits the predictive capabilities of models because we lack methods to compare predictions of atomic-scale defects (dislocations) with experimental measurements. High energy X-ray diffraction (HEXRD) is the most relevant technique that can provide the necessary statistical information on dislocations. However, this technique is not yet quantitative because we lack a precise understanding of the relationship between X-ray diffraction patterns and the underlying material dislocation content and arrangements. To address this need, we used our novel computational X-ray diffraction method to simulate the effect of dislocations on the diffraction patterns. We compared virtual and experimental diffraction patterns. Results allowed us to clearly establish the relationship between X-ray diffraction patterns and the underlying dislocation structures, proving that it is feasible to quantitatively measure dislocation statistics with HEXRD. This project delivered a method that can provide the missing piece to LLNL’s mechanical property simulations in advanced metals by obtaining experimentally long-needed quantitative dislocation data, which could fully enable predictive capabilities.

36 MATERIALS SCIENCE↗

Development of SiC Large Tapered Crystal Growth

Majority of very large potential benefits of wide band gap semiconductor power electronics have NOT been realized due in large part to high cost and high defect density of commercial wafers. Despite 20 years of development, present SiC wafer growth approach is yet to deliver majority of SiC's inherent performance and cost benefits to power systems. Commercial SiC power devices are significantly de-rated in order to function reliably due to the adverse effects of SiC crystal dislocation defects (thousands per sq cm) in the SiC wafer.

Neudeck, Phil↗

The importance of properties in modeling

Casting and welding of superalloys, stainless steel and titanium alloys are processes which can be improved through modeling of heat flow, fluid flow, residual stress development, and microstructural evolution. These simulations require inputs of thermophysical data, some of which involves the partially or totally liquid state. In particular, these processes involve melting, flow in the liquid, and solidification. Modeling of such processes can lead to an improved understanding of defects such as shrinkage, inclusions, cracks, incomplete filling (or penetration), macrosegregation, improper grain structure, and deviations from dimensional specifications. Effective modeling can shorten process development time and improve quality. An approach to these problems is to develop efficient models; validate through correlations with thermal, distortion, and microstructural data; run parametric studies; extract knowledge based rules; and apply to adaptive closed loop control systems. With the appropriate pre- and post-processing, such analyses can be made 'user friendly'. This would include graphical user interfaces as well as realistic images and color maps. In such form, these models can be used for sensitivity analyses, which are useful in defining appropriate sensors and in the development of control strategies. Such modeling can be done at several levels, e.g., the MARO level, modeling large scale phenomena such as heat and fluid flow or material deformation; the MICRO level, modeling the development of dendrites, grains or precipitates; or at the NANO level, modeling point defects, dislocations, stacking faults, etc. There are many computational issues associated with these simulations, e.g. computational efficiency and accuracy. In addition, there are many materials issues, not the least of which is the availability of accurate high temperature thermophysical data for complex alloys. This would include latent heat of fusion, temperature dependent heat capacity and thermal conductivity (for liquid and solid), viscosity, surface tension, thermal expansion, mechanical properties, etc. Preliminary data is frequently gathered from the literature; however, this is often not available for modern alloys. If additional data are required, measurements can be used; however, these are costly, time consuming and can be erroneous due to a lack of testing standards or impure materials. Microstructural predictors can be extracted from thermal information, e.g. cooling rate and thermal gradient; the prediction of microstructure is dependent on solidus and liquidus temperature, mushy zone permeability, the solidification curve, volume changes, phase transformations, alloying effects (such as surface tension or viscosity), mold/metal reactions, metal/environment reactions, etc. Defect maps may be needed to predict the onset of shrinkage, hot cracking or 'freckling'. Constants may be needed for stress relaxation, dendrite coarsening, vaporization, etc. Visualization was used as a tool to better comprehend complex data sets associated with the analysis of directional solidification (including crystal growth) and welding. Examples include not only isotherms, but also cooling rate, growth rate and thermal gradient. The latter two are not single valued scalars, but rather time and space dependent vector fields. Efficient models were developed for both casting and welding to predict heat flow and the relationship to dendrite and grain growth. These codes include many of the non-linear effects, e.g. radiation, which dominate these processes. The home-built FDM code(s) were designed to be useful not only to the scientist, but also to the process engineer. Special output can be requested to compare directly to experimental data. Visualization procedures were developed to visualize critical results, e.g. fusion zone width at the surface opposite that where the arc is applied ('penetration'). Both elaborate and simplified distortion analyses were carried out. It is clear that extensive mechanical property data are critical in order to accurately predict residual stress patterns. A scheme is currently being developed to integrate these modeling tools into a set of control algorithms; however, the success of this approach is critically dependent on the availability of accurate high temperature thermophysical data.

Giamei, A. F.↗

High‐Resolution Electron Tomography of Ultrathin Boerdijk–Coxeter–Bernal Nanowire Enabled by Superthin Metal Surface Coating

Abstract The rapid advancement of transmission electron microscopy has resulted in revolutions in a variety of fields, including physics, chemistry, and materials science. With single‐atom resolution, 3D information of each atom in nanoparticles is revealed, while 4D electron tomography is shown to capture the atomic structural kinetics in metal nanoparticles after phase transformation. Quantitative measurements of physical and chemical properties such as chemical coordination, defects, dislocation, and local strain have been made. However, due to the incompatibility of high dose rate with other ultrathin morphologies, such as nanowires, atomic electron tomography has been primarily limited to quasi‐spherical nanoparticles. Herein, the 3D atomic structure of a complex core–shell nanowire composed of an ultrathin Boerdijk–Coxeter–Bernal (BCB) core nanowire and a noble metal thin layer shell deposited on the BCB nanowire surface is discovered. Furthermore, it is demonstrated that a new superthin noble metal layer deposition on an ultrathin BCB nanowire could mitigate electron beam damage using an in situ transmission electron microscope and atomic resolution electron tomography. The colloidal coating method developed for electron tomography can be broadly applied to protect the ultrathin nanomaterials from electron beam damage, benefiting both the advanced material characterizations and enabling fundamental in situ mechanistic studies.

Song, Xiaohui↗

Role of α → ε → α phase transformation on the spall behavior of iron at atomic scales

Shock compression of iron microstructures above a threshold stress results in a α (BCC) → ε (HCP) transformation and the propagation of the release wave brings the metal back to the α phase following the ε→α transformation. Predicting failure behavior under shock loading conditions (spallation) relies on understanding the evolution of defects in the microstructure as it undergoes the α→ε→α phase transformation. This study uses molecular dynamics (MD) simulations to investigate the role of defect evolution during α→ε→α phase transformation on the spall strength values of single-crystal (sc) Fe microstructures. The MD simulations aim to characterize the ε phase fraction formed during shock compression and the defects during shock release for variations in loading orientations and shock stresses. The simulations are carried out for loading along the [100], [110], [111], and [112] orientations and for impact velocities ranging from 600 m/s to 1 km/s. The ε phase fractions during compression and defects (dislocations, twins) characterized during spall failure show an orientation dependence that affects the spall strength values. Here, the lowest value for spall strength is observed for the <110> loading orientation that shows a high density of twinning at the spall plane, whereas the highest value is observed for the <100> orientation and is associated with a α (BCC) → γ (FCC) transformation at the spall plane. The correlations of the spall strength values with the strain rates and with the ε phase fractions are discussed.

36 MATERIALS SCIENCE↗

Orientation-selected micro-pillar compression of additively manufactured 316L stainless steels: Comparison of as-manufactured, annealed, and proton-irradiated variants

In this work, irradiation response and deformation mechanisms of additively manufactured (AM) 316L stainless steel were studied by atomic scale characterization and micro-pillar compression. The AM 316L stainless steels were fabricated by direct energy deposition, a laser-based additive manufacturing process. Irradiation with 2 MeV protons at 360°C was performed to create ~1.8 displacements-per-atom (dpa) damage in AM 316L. Deformation behaviors of the as-manufactured, annealed, and proton-irradiated variants were studied, focusing on the effects of manufacturing-induced pores, residual stress, and irradiation-introduced defects (dislocation loops and voids). Micro-pillars were prepared from grains of pre-selected orientation, avoiding contributions of grain boundaries and allowing determination of resolved shear stress on {111} glide planes. Transmission electron microscopy was used to characterize the pre- and post-deformation microstructure. It was found that in the as-manufactured alloy variant, moving dislocations were the major deformation carrier, with noticeable blocking by fabrication-induced pores, In the annealed variant, hardness was reduced, and deformation was also accomplished by dislocation gliding. In the proton-irradiated variant, significant twinning was observed. Comparing measured resolved shear stress and predicted critical stress for dislocation dissociation, we conclude that irradiation hardening became high enough to activate twinning. Therefore, the deformation mechanism changes from dislocation gliding to twinning. The study is important for both processing optimization and performance evaluation of AM alloys for reactor applications.

36 MATERIALS SCIENCE↗

Quantifying the Role of APB Tubes on the Work-hardening of Ordered Phases

For sixty years, it has been theorized that antiphase boundary (APB) tubes, which are defects produced by deformation, contribute to the high strength of ordered alloys or intermetallic compounds. The concept of an APB tube was originally proposed by Vidoz and Brown [A.E. Vidoz, L.M. Brown, "On work-hardening in ordered alloys", Philosophical Magazine, 7 (1962) 1167–1175] in 1962 to explain the ~50% increase in strength observed when an alloy, such as Ni 3 Fe, is chemically ordered compared to when it is disordered. The existence of APB tubes was only definitively confirmed by Chou and Hirsch in 1981 [C.T. Chou, P.B. Hirsch Antiphase domain boundary tubes in plastically deformed ordered Fe 30.5 at.% Al alloy, Philosophical Magazine, A. 44 (1981) 1415–1419] using a transmission electron microscope (TEM). Prior to the current work, there had been no studies trying to correlate the presence of APB tubes with their effect on the mechanical properties. The main finding of this project was that APB tubes do not contribute to the strength of the strongly-ordered intermetallic compounds FeAl and Ni 3 Al. This was shown by removing the APB tubes by heating the materials and showing that the mechanical properties were unaffected. In addition, in-situ deformation experiments were undertaken in a TEM on both disordered and ordered Ni 3 Fe, in which it was shown that defects (superdislocations) in the ordered alloy underwent many more interaction events than defect (dislocations) in the disordered alloy. This difference can explain the increase in the increase in strength observed when this material is ordered. The project supported a PhD student, Rachel Osmundsen, who successfully defended her thesis in April, 2022. It also supported the principal investigator, Ian Baker, two PhD exchange students and an undergraduate researcher. The work involved collaborations with the following people and use of the following facilities: Dr. Si Chen, Advanced Photon Source at Argonne National Laboratory, for synchrotron X-ray diffraction; and Dr. Katherine Shanks and Dr. Kelly Nygren, Cornell High Energy Synchrotron Source (CHESS), for synchrotron X-ray diffraction. The work led to 12 papers published in refereed journals with two papers currently submitted to journals. There were also 16 presentation made at conferences and universities on the work, ten of which were invited.

36 MATERIALS SCIENCE↗

TEM Characterization of Neutron Irradiated HfAl3-Al Composite Specimens

Particles comprised of a thermal neutron absorbing material (HfAl3) are dispersed in a metal matrix material with high thermal conductivity (aluminum) to conduct the heat generated by neutron capture away from the fuel and materials. This metal matrix composite is very promising for use as a conduction-cooled neutron absorber and has the potential to be useful as a shroud or heat sink for testing advanced fast reactor fuels and materials in an existing thermal reactor. To design and optimize the absorber block system for advanced reactor designs, fundamental understanding of the irradiation effect on material properties is necessary. This dataset contains TEM characterization results of neutron irradiated HfAl3-Al composite specimens. It is focused on the irradiation induced defects (dislocation lines and loops) characterization using the on-zone axis bright field STEM technique. This data was collected using a FEI Tecnai G2 F30 S/TEM at the Microscopy and Characterization Suite (MaCS), Center for Advanced Energy Studies (CAES).

Guillen, Donna↗

TEM Characterization of Neutron Irradiated HfAl3-Al Composite Specimens

Particles comprised of a thermal neutron absorbing material (HfAl3) are dispersed in a metal matrix material with high thermal conductivity (aluminum) to conduct the heat generated by neutron capture away from the fuel and materials. This metal matrix composite is very promising for use as a conduction-cooled neutron absorber and has the potential to be useful as a shroud or heat sink for testing advanced fast reactor fuels and materials in an existing thermal reactor. To design and optimize the absorber block system for advanced reactor designs, fundamental understanding of the irradiation effect on material properties is necessary. This dataset contains TEM characterization results of neutron irradiated HfAl3-Al composite specimens. It is focused on the irradiation induced defects (dislocation lines and loops) characterization using the on-zone axis bright field STEM technique. This data was collected using a FEI Tecnai G2 F30 S/TEM at the Microscopy and Characterization Suite (MaCS), Center for Advanced Energy Studies (CAES).

Guillen, Donna↗

Transmission electron microscopy of ion irradiated ODS MA956 samples

Oxide dispersion strengthened (ODS) alloys are promising candidate materials for the next generation advanced nuclear reactors due to their superior irradiation resistance and mechanical properties. To better understand the effect of irradiation on MA956, it is essential to study higher dose (50-100 dpa) samples, so that the general trend of microstructural evolution and the resulting radiation-hardening can be deduced. Currently, ion irradiations are considered the only way to achieve doses beyond ~50 dpa in a practical time frame relevant to alloy and welding development programs. This dataset contains TEM characterization results of ODS MA956 samples that were ion irradiated under different conditions: Sample #5 (1.25 dpa at 190℃); Sample #9 (50 dpa at 190℃); Sample #15 (1.25dpa under 320℃); and Sample 17 (25 dpa at 320℃). TEM characterization focused on the irradiation induced defects (dislocation lines and loops) using the on-zone axis bright field STEM technique. These data were collected using a FEI Tecnai G2 F30 S/TEM at Microscopy and Characterization Suite (MaCS) at Center for Advanced Energy Studies (CAES), Idaho Falls, ID. This project (ion irradiation and TEM studies) was supported by the U.S. Department of Energy, Office of Nuclear Energy under DOE Idaho Operations Office Contract DE-AC07-05ID14517 as part of Nuclear Science User Facilities award #18-14784 (PI: Ramprashad Prabhakaran, PNNL).

Prabhakaran, Ramprashad↗

P/N InP solar cells on Ge wafers

Indium phosphide (InP) P-on-N one-sun solar cells were epitaxially grown using a metalorganic chemical vapor deposition process on germanium (Ge) wafers. The motivation for this work is to replace expensive InP wafers, which are fragile and must be thick and therefore heavy, with less expensive Ge wafers, which are stronger, allowing use of thinner, lighter weight wafers. An intermediate InxGs1-xP grading layer starting as In(0.49)Ga(0.51) at the GaAs-coated Ge wafer surface and ending as InP at the top of the grading layer (backside of the InP cell) was used to attempt to bend some of the threading dislocations generated by lattice-mismatch between the Ge wafer and InP cell so they would be harmlessly confined in this grading layer. The best InP/Ge cell was independently measured by NASA-Lewis with a one-sun 25 C AMO efficiently measured by NASA-Lewis with a one-circuit photocurrent 22.6 mA/sq cm. We believe this is the first published report of an InP cell grown on a Ge wafer. Why get excited over a 9 percent InP/Ge cell? If we look at the cell weight and efficiency, a 9 percent InP cell on an 8 mil Ge wafer has about the same cell power density, 118 W/kg (BOL), as the best InP cell ever made, a 19 percent InP cell on an 18 mil InP wafer, because of the lighter Ge wafer weight. As cell panel materials become lighter, the cell weight becomes more important, and the advantage of lightweight cells to the panel power density becomes more important. In addition, although InP/Ge cells have a low beginning-of-life (BOL) efficiency due to dislocation defects, the InP/Ge cells are very radiation hard (end-of-life power similar to beginning-of-life). We have irradiated an InP/Ge cell with alpha particles to an equivalent fluence of 1.6 x 10(exp 16) 1 MeV electrons/sq cm and the efficiency is still 83 percent of its BOL value. At this fluence level, the power output of these InP/Ge cells matches the GaAs/Ge cell data tabulated in the JPL handbook. Data are presented indicating InP/Ge has more power output than GaAs/Ge cells at fluences in excess of this value.

Wojtczuk, Steven↗

Non-Micropipe Dislocations in 4H-SiC Devices: Electrical Properties and Device Technology Implications

It is well-known that SiC wafer quality deficiencies are delaying the realization of outstandingly superior 4H-SiC power electronics. While efforts to date have centered on eradicating micropipes (i.e., hollow core super-screw dislocations with Burgers vectors greater than or equal to 2c), 4H-SiC wafers and epilayers also contain elementary screw dislocations (i.e., Burgers vector = 1c with no hollow core) in densities on the order of thousands per sq cm, nearly 100-fold micropipe densities. While not nearly as detrimental to SiC device performance as micropipes, it has recently been demonstrated that elementary screw dislocations somewhat degrade the reverse leakage and breakdown properties of 4H-SiC p(+)n diodes. Diodes containing elementary screw dislocations exhibited a 5% to 35% reduction in breakdown voltage, higher pre-breakdown reverse leakage current, softer reverse breakdown I-V knee, and microplasmic breakdown current filaments that were non-catastrophic as measured under high series resistance biasing. This paper details continuing experimental and theoretical investigations into the electrical properties of 4H-SiC elementary screw dislocations. The nonuniform breakdown behavior of 4H-SiC p'n junctions containing elementary screw dislocations exhibits interesting physical parallels with nonuniform breakdown phenomena previously observed in other semiconductor materials. Based upon experimentally observed dislocation-assisted breakdown, a re-assessment of well-known physical models relating power device reliability to junction breakdown has been undertaken for 4H-SiC. The potential impact of these elementary screw dislocation defects on the performance and reliability of various 4H-SiC device technologies being developed for high-power applications will be discussed.

Neudeck, Philip G.↗

Orbital Processing of High-Quality Zn-Alloyed CdTe Compound Semiconductors

The objective of this research is to investigate the influences of gravitationally-dependent phenomena (hydrostatic and buoyant) on the growth and quality of doped and alloyed Cadmium-Zinc-Telluride (CdZnTe) crystals grown by the modified seeded Bridgman-Stockbarger technique. It is hypothesized that the damping of the gravitationally-dependent buoyancy convection will substantially enhance chemical homogeneity and the near-elimination of hydrostatic pressure will enable significant reduction in defect (dislocations and twins) density.

Larson, David J., Jr.↗

Multiscale Modeling, Simulation and Visualization and Their Potential for Future Aerospace Systems

This document contains the proceedings of the Training Workshop on Multiscale Modeling, Simulation and Visualization and Their Potential for Future Aerospace Systems held at NASA Langley Research Center, Hampton, Virginia, March 5 - 6, 2002. The workshop was jointly sponsored by Old Dominion University's Center for Advanced Engineering Environments and NASA. Workshop attendees were from NASA, other government agencies, industry, and universities. The objectives of the workshop were to give overviews of the diverse activities in hierarchical approach to material modeling from continuum to atomistics; applications of multiscale modeling to advanced and improved material synthesis; defects, dislocations, and material deformation; fracture and friction; thin-film growth; characterization at nano and micro scales; and, verification and validation of numerical simulations, and to identify their potential for future aerospace systems.

Noor, Ahmed K.↗

Phase Sensitive X-Ray Diffraction Imaging Study of Protein Crystals

The study of defects and growth of protein crystals is of importance in providing a fundamental understanding of this important category of systems and the rationale for crystallization of better ordered crystals for structural determination and drug design. Yet, as a result of the extremely weak scattering power of x-rays in protein and other biological macromolecular crystals, the extinction lengths for those crystals are extremely large and, roughly speaking, of the order of millimeters on average compared to the scale of micrometers for most small molecular crystals. This has significant implication for x-ray diffraction and imaging study of protein crystals, and presents an interesting challenge to currently available x-ray analytical techniques. We proposed that coherence-based phase sensitive x-ray diffraction imaging could provide a way to augment defect contrast in x-ray diffraction images of weakly diffracting biological macromolecular crystals. I shall examine the principles and ideas behind this approach and compare it to other available x-ray topography and diffraction methods. I shall then present some recent experimental results in two model protein systems-cubic apofemtin and tetragonal lysozyme crystals to demonstrate the capability of the coherence-based imaging method in mapping point defects, dislocations, and the degree of perfection of biological macromolecular crystals with extreme sensitivity. While further work is under way, it is intended to show that the observed new features have yielded important information on protein crystal perfection and nucleation and growth mechanism otherwise unobtainable.

Hu, Z. W.↗

Steps in Solution Growth: Revised Gibbs-Thomson Law, Turbulence and Morphological Stability

Two groups of new phenomena revealed by AFM and high resolution optical interferometry on crystal faces growing from solutions will be discussed. 1. Spacing between strongly polygonized spiral steps with low less than 10(exp -2) kink density on lysozyme and K- biphtalate do not follow the Burton-cabrera-Frank theory. The critical length of the yet immobile first Short step segment adjacent to a pinning defect (dislocation, stacking fault) is many times longer than that following from the step free energy. The low-kink density steps are typical of many growth conditions and materials, including low temperature gas phase epitaxy and MBE. 2. The step bunching pattern on the approx. 1 cm long { 110) KDP face growing from the turbulent solution flow (Re (triple bonds) 10(exp 4), solution flow rate approx. 1 m/s) suggests that the step bunch height does not increase infinitely as the bunch path on the crystal face rises, as is usually observed on large KDP crystals. The mechanism controlling the maximal bunch width and height is based on the drag of the solution depleted by the step bunch down thc solution stream. It includes splitting, coagulation and interlacing of bunches

Chernov, A. A.↗

A FFT-based mesoscale continuum dislocation mechanics with defect energy: Applications to composites and polycrystals

A crystal plasticity elastoviscoplastic FFT (fast Fourier transform) formulation with a mesoscale continuum field dislocation mechanics model is presented, which incorporates a defect energy density that depends on GND densities and an associated material length scale. This allows to thermodynamically derive internal length scale dependent intra-crystalline backstress and Peach–Koehler force acting on GND densities. The model considers GND density evolution through a filtered numerical spectral approach, which is coupled with stress equilibrium through the elastoviscoplastic FFT algorithm. The discrete Fourier transform (DFT) method together with finite difference (FD) schemes is applied to solve both the backstress tensor and the Fourier–Green operator. Numerical results are first reported for two-phase laminate composites with plastic single crystal channels and elastic precipitates for shear loadings. Channel size effects are simulated and analyzed on the overall and local hardening behaviors during monotonous loadings. In addition, the evolutions of GND densities and the role of their associated backstress on size effects are examined during reversible shear loading. In a second part, the role of the defect energy internal length scale on polycrystal’s hardening during tension–compression is discussed. The results are compared to those obtained using FFT-based continuum field dislocation mechanics without defect energy.

36 MATERIALS SCIENCE↗

Application of Dislocation Theory to Minimize Defects in Artificial Solids Built with Nanocrystal Building Blocks

Conspectus. Oriented atomic attachment of colloidal inorganic nanocrystals represents a powerful synthetic method for preparing complex inorganic superstructures. Examples include fusion of nanocrystals into dimer and superlattice structures. If the attachment were perfect throughout, then the resulting materials would have single crystal-like alignment of the individual nanocrystals' atomic lattices. While individual colloidal nanocrystals typically are free of many defects, there are a multitude of pathways that can generate defects upon nanocrystal attachment. These attachment generated defects are typically undesirable, and thus developing strategies to favor defect-free attachment or heal defective interfaces are essential. There may also be some cases where attachment-derived defects are desirable. In this Account, we summarize our current understanding of how these defects arise, in order to offer guidance to those who are designing nanocrystal derived solids. The small size of inorganic nanocrystals means short diffusion lengths to the surface, which favor the formation of nanocrystal building blocks with pristine atomic structures. Upon attachment, however, there are numerous pathways that can lead to atomic scale defects, and bulk crystal dislocation theory provides an invaluable guide to understanding these phenomena. As an example, an atomic step edge can be incorporated into the interface leading to an extra half-plane of atoms, known as an edge dislocation. These dislocations can be well described by the Burgers vector description of dislocations, which geometrically identifies planes in which a dislocation can move. Our in situ measurements have verified that bulk dislocation theory predictions for 1D defects hold true at few-nanometer length scales in PbTe and CdSe nanocrystal interfaces. Ultimately, the applicability of dislocation theory to nanocrystal attachment enables the predictive design of attachment to prevent or facilitate healing of defects upon nanocrystal attachment. We applied similar logic to understand formation of planar (2D) defects such as stacking faults upon nanocrystal attachment. Again concepts from bulk crystal defect crystallography can identify attachment pathways that can prevent or deterministically form planar defects upon nanocrystal attachment. The concepts we discuss work well for identifying favorable attachment geometries for nanocrystal pairs ; however it is currently unclear how to translate these ideas to near-simultaneous multiparticle attachment. Geometric frustration, which prevents nanocrystal rotation, and yet-to-be considered defect generation pathways unique to multiparticle attachment complicate defect-free superlattice attachment. New imaging methods now allow for the direct observation of local attachment trajectories and may enable improved understanding of such multiparticle phenomena. With further refinement, a unified framework for understanding and ultimately eliminating structural defects in fused nanocrystal superstructures may well be achievable in coming years.

77 NANOSCIENCE AND NANOTECHNOLOGY↗