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At least 289 records · Page 16

On the Existence of Fast Modes in Compressible Magnetohydrodynamic Turbulence

We study the existence and properties of fast magnetosonic modes in 3D compressible MHD turbulence by carrying out a number of simulations with compressible and incompressible driving conditions. We use two approaches to determine the presence of fast modes: mode decomposition based on spatial variations only and spatio-temporal 4D fast Fourier transform (4D FFT) analysis of all fluctuations. The latter method enables us to quantify fluctuations that satisfy the dispersion relation of fast modes with finite frequency. Overall, we find that the fraction of fast modes identified via the spatio-temporal 4D FFT approach in total fluctuation power is either tiny with nearly incompressible driving or ∼2% with highly compressible driving. We discuss the implications of our results for understanding the compressible fluctuations in space and astrophysical plasmas.

Zhaoming Gan↗

Understanding and Utilizing PBL Height Data from Multiple Observing Systems in the GEOS System

The accuracy of PBL height simulation is a key issue in many applications including forecasting near surface meteorology and air quality, however, it is a very challenging problem due to the lack of not only comprehensive, global Planetary Boundary Layer (PBL) observations but also a strategy and infrastructure to utilize PBL height data from a variety of sensors. Following the designation of PBL as an incubation class observable in the 2017 Decadal Survey, the PBL Incubation Study Team Report [14] made clear that “a future global PBL observing system requires modeling and data assimilation as essential components.” There is an urgent need for global modeling development in order to utilize Program of Record (POR) observations, assess their impacts, and identify gaps to be filled by future PBL missions. Our overall objective is to develop PBL data assimilation capabilities in the NASA Global Earth Observing System (GEOS), focusing on PBL height from multiple observing systems, to support the assessment and use of future PBL observations. The NASA GEOS system is composed of the GEOS global atmospheric general circulation model (AGCM) and the atmospheric data assimilation system (ADAS). The PBL parameterizations include the “Lock” K-profile scheme driven by surface and cloud-top buoyancy fluxes ([4]), and the “Louis” local scheme for stable conditions based on the Richardson number ([5]). Above the mixed layer defined by the Lock surface plume, shallow cumulus convection is represented by the mass flux scheme of [9]. Additional parameterizations are summarized in [1]. The ADAS employs the hybrid 4D Ensemble- Variational (EnVar) configuration ([15]), with the ensemble providing flow-dependent background error covariance information. The resultant analysis increments are fed back to the forecast model through the 4D incremental analysis update (IAU) approach ([11]). In this study, PBL height data are being or have been generated from radiosondes, GNSS RO, satellite (CATS, CALIPSO and ICESat-2) and ground-based (MPLNET) lidars, and wind profiler. Investigations have been conducted to specify quality marks for PBL height retrievals for the data assimilation purpose. These PBL height data have different strengths and weaknesses ([2], [3], [6], [7], [8], [10]), and the satellite PBL height data provide better global coverage and complement in-situ PBL height data. Radiosondes offer high accuracy and in situ measurement of temperature and humidity profiles, but with poor spatio-temporal sampling. The in-situ observing systems like MPLNET and wind profiler provide long history of PBL height records at each station. The GNSS RO based PBL height is retrieved based on the sharp gradients in refractivity profile that represent the fine vertical structure of temperature and moisture changes above the PBL. However, not all RO refractivity profiles reach the surface depending on location and regime, and RO refractivity retrievals can be negatively biased below 2km. The PBL height data from satellite lidars provide high resolution along track PBL height retrievals, but over land they are affected by previous day convective PBL aerosol and strongly associated with mixing layer and retrievals cannot be made below thick, attenuating clouds. A successful assimilation of PBL height data requires a thorough understanding of the observing method and the retrieval algorithm for each observing system in order to use the PBL height data from multiple observing systems properly. Due to the sensitivity of PBL height data to the observing method and choice of algorithm, it is important to use a model definition appropriate for each observation type to compute differences between PBL height data and model PBL height (OmFs). The GEOS model currently includes two PBL height definitions suitable for direct comparison with observed PBL height, and additional definitions are being added in this study. Evaluation of different model PBL height definitions is underway. Meanwhile, efforts have been made in the GEOS data assimilation system to develop PBL height data assimilation capability. PBL height data can be assimilated using two different approaches. The traditional approach is to construct an observation operator and its tangent linear and adjoint, which link control variables to PBL height data from each observing system. This observation operator can be very complicated, e.g., the lidar-based PBL height observation operator includes the backscatter lidar forward observation operator, the algorithm to derive PBL height from attenuated total backscatter, interpolation, and calculations handling the mismatch between observed and model scales. The other approach is to augment PBL height to the control variable vector, and it is adopted in this study. The latter approach was also used in previous studies, e.g., the assimilation of PBL height data from radiosonde and aircraft in the Real Time Mesoscale Analysis (RTMA) system for a dispersion modelling study ([13]); the PBL height assimilation study using lidar PBL height data at Greensburg, Kansas for a field campaign ([12]). The PBL height assimilation from multiple observing systems in this study allows us to take advantage of the diverse PBL height data that provide much better global coverage collectively under different meteorological conditions and with different temporal and spatial scales. As all the PBL heights are tightly coupled with the PBL thermodynamic variables, the strong correlations, which are provided by the 4D ensemble forecast, enable PBL height data from various sources to interact and combine coherently and provide additional information for PBL temperature and moisture fields. The results of comparisons among PBL height data from different sources and the evaluation of the model PBL height definitions with the PBL height data will be presented, and the PBL height data synergy strategies and preliminary results will also be discussed at the conference.

Y. Zhu↗

MEASURING CLAS12 D(E, E′Π±) CROSS SECTIONS FOR E4NU

Neutrino experiments need neutrino event generators such as GENIE to simulate neutrinonucleus (¿A) interactions in order to measure neutrino oscillations. We need eA data to validate GENIE. GENIE d(e, e') cross sections do not match data in the pion production region. Further analysis of this region can help constrain GENIE models. The goal of this project was to compare 4.244 GeV CLAS12 d(e, e'p±) cross sections to GENIE predictions. We analyzed data from the Fall 2019 run period of Run Group B (RG-B). We applied particle identification, fiducial, and vertex cuts on electron and charged pion candidates. We compared the measured data with events generated with GENIE and another generator called onepigen. We used onepigen to simulate single charged pion production and to calculate radiative corrections for the data. We submitted GENIE and onepigen events to the GEant4 Monte-Carlo (GEMC) simulation of CLAS12 and applied the same cuts we used on the data. We plotted cross sections as functions of W and binned the events in Q2, ¿pq, and Pp. We used 2D (Q2), 3D (Q2 with ¿pq or Pp), and 4D (Q2, ¿pq, and Pp) binning schemes. We found GENIE describes d(e, e'p±) cross sections better than expected. GENIE describes the data remarkably well in the 2D bins and some 3D and 4D bins. There are many discrepancies between GENIE and data in the other 3D and 4D bins. The results show that, relative to data, GENIE cross sections increase as Q2 increases, decrease as Pp increases, and fit best at low ¿pq. These results will help guide improvements to GENIE in order to reduce the systematic uncertainties in neutrino-oscillation experiments.

Fogler, Caleb [Old Dominion Univ., Norfolk, VA (Un↗

Mapping structural heterogeneity at the nanoscale with scanning nano-structure electron microscopy (SNEM)

Here, in this work, we explore the use of scanning electron diffraction (also known as 4D-STEM) coupled with electron atomic pair distribution function analysis (ePDF) to understand the local order (structure and chemistry) as a function of position in a complex multicomponent system, a hot rolled, Ni-encapsulated, Zr 65 Cu 17.5 Ni 10 Al 7.5 bulk metallic glass (BMG), with a spatial resolution of 3 nm. We show that it is possible to gain insight into the chemistry and chemical clustering/ordering tendency in different regions of the sample, including in the vicinity of nano-scale crystallites that are identified from virtual dark field images and in heavily deformed regions at the edge of the BMG. In addition to simpler analysis, unsupervised machine learning was used to extract partial PDFs from the material, modeled as a quasi-binary alloy, and map them in space. These maps allowed key insights not only into the local average composition, as validated by EELS, but also a unique insight into chemical short-range ordering tendencies in different regions of the sample during formation. The experiments are straightforward and rapid and, unlike spectroscopic measurements, don’t require energy filters on the instrument. We spatially map different quantities of interest (QoI’s), defined as scalars that can be computed directly from positions and widths of ePDF peaks or parameters refined from fits to the patterns. We developed a flexible and rapid data reduction and analysis software framework that allows experimenters to rapidly explore images of the sample on the basis of different QoI’s. The power and flexibility of this approach are explored and described in detail. Because of the fact that we are getting spatially resolved images of the nanoscale structure obtained from ePDFs we call this approach scanning nano-structure electron microscopy (SNEM), and we believe that it will be powerful and useful extension of current 4D-STEM methods.

36 MATERIALS SCIENCE↗

Site-specific nanoscale characterization of zirconium hydrides in the hydride rim structure of hydrogen-charged zircaloy-4 cladding

Zircaloy-4 cladding tubes were hydrogen-charged using a static pressure hydrogen charging method to experimentally produce a zirconium-hydride rim structure similar to that observed in Zircaloy-4 cladding tubes after operation in commercial light-water nuclear reactors. Detailed characterization was performed using electron energy loss spectroscopy (EELS) and four-dimensional scanning transmission electron microscopy (4D-STEM). By mapping the position of the plasmon peak in the low-loss EELS spectrum, it was determined that the zirconium hydrides formed were predominantly solid δ-phase zirconium hydrides. 4D-STEM was used to generate phase and strain maps at nanoscale. The interactions between two zirconium hydride platelets less than 200 nm apart leads to the localized lattice rotations and possible phase change, revealing a potential hydride growth mechanism.

4D-STEM↗

Fluctuation cepstral scanning transmission electron microscopy of mixed-phase amorphous materials

Four-dimensional scanning transmission electron microscopy (4D-STEM) is a versatile analytical tool for characterizing materials structural properties. However, extending such analysis to disordered materials is challenging, especially in technologically important samples with mixed ordered and disordered phases. Here, in this work, we present a new 4D-STEM method, called fluctuation cepstral STEM (FC-STEM), based on the fluctuation analysis of cepstral transform of diffraction patterns. The peaks in the associated transformation relate to inter-atomic distances in a thin sample. By varying the real-space range over which fluctuations are calculated, distinct ordered and disordered phases can be mapped in a diffractive image reconstruction. We demonstrate the principles of FC-STEM by characterizing a silicon anode, harvested from a cycled lithium-ion battery. A mixture of amorphous and nanocrystalline silicon, graphitic carbon, and electrolyte by-products is identified and mapped. Comparisons with conventional electron imaging and energy-dispersive X-ray spectroscopy show that FC-STEM is highly effective for the structure determination of mixed-phase amorphous materials.

36 MATERIALS SCIENCE↗

Local Lattice Deformation of Tellurene Grain Boundaries by Four-Dimensional Electron Microscopy

Two-dimensional (2D) tellurene is a promising competitor for the fabrication of ultrathin optoelectronic devices belonging to a new family of monoelemental 2D materials. Furthermore, the precise fabrication and characterization of tellurene and its lattice defects is of utmost importance to determine device reliability and predict functionality, yet it remains experimentally challenging. The rapid growth of the four-dimensional scanning transmission electron microscopy (4D-STEM) technique as well as postprocessing tools now allows for structural analysis with nanometer-scale resolution over a broad range of length scales. Here, we use 4D-STEM to reveal the three-dimensional (3D) atomic structure of the characteristic grain boundary in 2D tellurium formed through a new microwave-enabled chemical self-assembly. Strain and lattice parameter maps permit the reconstruction of the roughness of the grain boundary and suggest that its formation is promoted by a wedge of helical atomic chains along the [0001] crystallographic direction. The observation of wrinkles at the grain boundary is found to be the dominant relaxation mechanism. Insights into the formation mechanism are elucidated by mapping the lattice parameters as the first demonstration of local in-plane and out-of-plane unit cell variation in a nanometer-by-nanometer real-space array.

36 MATERIALS SCIENCE↗

Nanoscale-Femtosecond Imaging of Evanescent Surface Plasmons on Silver Film by Photon-Induced Near-Field Electron Microscopy

Surface plasmons on silver nanostructures have a broad range of tunable resonance properties in visible and near-infrared regimes, which possess wide applications in nanophotonics and optoelectronics. Here, in this study, we use a femtosecond laser to excite surface plasmons on a silver film and trace the subsequent transient dynamics via photon-induced near-field electron microscopy (PINEM). A polarization experiment of PINEM demonstrates a conspicuous polarization dependence of the transient surface plasmon field on the silver film; however, unlike silver nanowires and nanorods, there is no polarization dependence for the PINEM intensity. This compelling finding suggests a thin film platform can be more easily used to identify the temporal and spatial overlaps between the pump laser and probe electron pulses in 4D ultrafast electron microscopy (UEM). Our work illustrates the femtosecond excitation and transient behavior of the surface plasmons on silver film and paves a universal, simple way for identifying the time zero in 4D UEM.

4D electron microscopy↗

X-ray linear dichroic ptychography

Biominerals such as seashells, coral skeletons, bone, and tooth enamel are optically anisotropic crystalline materials with unique nanoscale and microscale organization that translates into exceptional macroscopic mechanical properties, providing inspiration for engineering new and superior biomimetic structures. Using Seriatopora aculeata coral skeleton as a model, here, we experimentally demonstrate X-ray linear dichroic ptychography and map the c-axis orientations of the aragonite (CaCO 3 ) crystals. Linear dichroic phase imaging at the oxygen K-edge energy shows strong polarization-dependent contrast and reveals the presence of both narrow (<35°) and wide (>35°) c-axis angular spread in the coral samples. These X-ray ptychography results are corroborated by four-dimensional (4D) scanning transmission electron microscopy (STEM) on the same samples. Evidence of co-oriented, but disconnected, corallite subdomains indicates jagged crystal boundaries consistent with formation by amorphous nanoparticle attachment. We expect that the combination of X-ray linear dichroic ptychography and 4D STEM could be an important multimodal tool to study nano-crystallites, interfaces, nucleation, and mineral growth of optically anisotropic materials at multiple length scales.

4D scanning transmission electron microscopy↗

Streaming Large-Scale Microscopy Data to a Supercomputing Facility

Data management is a critical component of modern experimental workflows. As data generation rates increase, transferring data from acquisition servers to processing servers via conventional file-based methods is becoming increasingly impractical. The 4D Camera at the National Center for Electron Microscopy generates data at a nominal rate of 480 Gbit s -1 (87,000 frames s -1 ⁠), producing a 700 GB dataset in 15 s. To address the challenges associated with storing and processing such quantities of data, we developed a streaming workflow that utilizes a high-speed network to connect the 4D Camera’s data acquisition system to supercomputing nodes at the National Energy Research Scientific Computing Center, bypassing intermediate file storage entirely. In this work, we demonstrate the effectiveness of our streaming pipeline in a production setting through an hour-long experiment that generated over 10 TB of raw data, yielding high-quality datasets suitable for advanced analyses. Additionally, we compare the efficacy of this streaming workflow against the conventional file-transfer workflow by conducting a postmortem analysis on historical data from experiments performed by real users. Our findings show that the streaming workflow significantly improves data turnaround time, enables real-time decision-making, and minimizes the potential for human error by eliminating manual user interactions.

4D-STEM↗

Resolution of Virtual Depth Sectioning from Four-Dimensional Scanning Transmission Electron Microscopy

Abstract One approach to three-dimensional structure determination using the wealth of scattering data in four-dimensional (4D) scanning transmission electron microscopy (STEM) is the parallax method proposed by Ophus et al. (2019. Advanced phase reconstruction methods enabled by 4D scanning transmission electron microscopy, Microsc Microanal25, 10–11), which determines the scattering matrix and uses it to synthesize a virtual depth-sectioning reconstruction of the sample structure. Drawing on an equivalence with a hypothetical confocal imaging mode, we derive contrast transfer and point spread functions for this parallax method applied to weakly scattering objects, showing them identical to earlier depth-sectioning STEM modes when only bright field signal is used, but that improved depth resolution is possible if dark field signal can be used. Through a simulation-based study of doped Si, we show that this depth resolution is preserved for thicker samples, explore the impact of shot noise on the parallax reconstructions, discuss challenges to making use of dark field signal, and identify cases where the interpretation of the parallax reconstruction breaks down.

3D imaging↗

Simplex‐based model for nanoparticle grain identification in four‐dimensional scanning transmission electron microscopy data

Grain identification in polycrystalline nanoparticles, for example, determining which crystal phases are present at each spatial location, is fundamental to materials characterisation. This is particularly challenging when grains overlap extensively, as commonly occurs in four-dimensional scanning transmission electron microscopy (4D-STEM) datasets. We propose a simplex-based model (SBM) in which each simplex vertex represents the diffraction pattern (DP) of a pure grain, and the simplex edges and interior represent overlapping grains. Our SBM grain identification algorithm operates on the Bragg disk (BD) data matrix distilled from the 4D-STEM data to identify the grain membership at each scan position, together with a BD feature matrix whose columns represent the DPs for each constituent grain, which is important for identifying the crystal structure of each grain. We solve the model using a two-stage algorithm. In Stage 1, we adapt a linear mixing algorithm to estimate an initial BD feature matrix whose columns represent DPs of potentially overlapping grains. Our Stage 2 algorithm incorporates sparsity considerations to transform the initial BD feature matrix so that its columns represent DPs of pure grains. Using simulated datasets with various grain configurations, we demonstrate that SBM recovers both the BD feature matrix and membership maps more accurately than existing methods, even when a grain lacks any pure region and completely overlaps with other grains.

4D-STEM segmentation↗

Direct measurement of the thermal expansion coefficient of epitaxial WSe 2 by four-dimensional scanning transmission electron microscopy

Current reports of thermal expansion coefficients (TEC) of two-dimensional (2D) materials show large discrepancies that span orders of magnitude. Determining the TEC of any 2D material remains difficult due to approaches involving indirect measurement of samples that are atomically thin and optically transparent. We demonstrate a methodology to address this discrepancy and directly measure TEC of nominally monolayer epitaxial WSe 2 using four-dimensional scanning transmission electron microscopy (4D-STEM). Experimentally, WSe 2 from metal-organic chemical vapor deposition (MOCVD) was heated through a temperature range of 18- 564 °C using a barrel-style heating sample holder to observe temperature-induced structural changes without additional alterations or destruction of the sample. By combining 4D-STEM measurements with quantitative structural analysis, the thermal expansion coefficient of nominally monolayer polycrystalline epitaxial 2D WSe 2 was determined to be (3.5 ± 0.9) × 10 -6 K -1 and (5.7 ± 2) × 10 -5 K -1 for the in- and out-of-plane TEC, respectively, and (3.6 ± 0.2) × 10 -5 K -1 for the unit cell volume TEC, in good agreement with historically determined values for bulk crystals.

2D materials↗

SMR Current Status: Development Needs and Global Perspectives

Defined as nuclear reactors with a power output up to 300 megawatts electrical (MWe) by the International Atomic Energy Agency (IAEA) and targeted for multipurpose applications, small modular reactors (SMRs) have been recognized as a very promising, clean, affordable, and sustainable energy source by many countries. At present, more than 80 SMRs are under design, development, demonstration, deployment, and beyond (4D+) phases worldwide. This study focuses on the current world status of SMRs and focuses on the necessary developments to accelerate the process of adopting SMRs as a major energy source globally. SMRs are not a new concept, but they do represent a new vision for older concepts if the challenges inherent within them are mitigated with strategic and realistic solution approaches. The major challenges for SMRs 4D+ like any new reactors are: (a) qualifying the advanced fuel-to-reactor design; (b) supporting rapid scaled/prototypic experimentations; (c) maintaining local and global codes, standards, and licensing; (d) supply chain issues;(e) effective cradle-to-grave nuclear fuel cycle and fuel material transportation, and (f) mitigating financial and environmental risks. These upfront challenges can be mitigated with a synergistic solution approach among the various stakeholders: industry, academia, research, government, and international entities.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Presentation: SMR Current Status: Development Needs and Global Perspectives

Defined as nuclear reactors with a power output up to 300 megawatts electrical (MWe) by the International Atomic Energy Agency (IAEA) and targeted for multipurpose applications, small modular reactors (SMRs) have been recognized as a very promising, clean, affordable, and sustainable energy source by many countries. At present, more than 80 SMRs are under design, development, demonstration, deployment, and beyond (4D+) phases worldwide. This paper focuses on the current world status of SMRs and focuses on the necessary developments to accelerate the process of adopting SMRs as a major energy source globally. SMRs are not a new concept, but they do represent a new vision for older concepts if the challenges inherent within them are mitigated with strategic and realistic solution approaches. The major challenges for SMRs 4D+ like any new reactors are: (a) qualifying the advanced fuel-to-reactor design; (b) supporting rapid scaled/prototypic experimentations; (c) maintaining local and global codes, standards, and licensing; (d) supply chain issues; (e) effective cradle-to-grave nuclear fuel cycle and fuel material transportation, and (f) mitigating financial and environmental risks. These upfront challenges can be mitigated with a synergistic solution approach among the various stakeholders: industry, academia, research, government, and international entities.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

SMR Current Status: Development Needs and Global Perspectives

Defined as nuclear reactors with a power output up to 300 megawatts electrical (MWe) by the International Atomic Energy Agency (IAEA) and targeted for multipurpose applications, small modular reactors (SMRs) have been recognized as a very promising, clean, affordable, and sustainable energy source by many countries. At present, more than 80 SMRs are under design, development, demonstration, deployment, and beyond (4D+) phases worldwide. This study focuses on the current world status of SMRs and focuses on the necessary developments to accelerate the process of adopting SMRs as a major energy source globally. SMRs are not a new concept, but they do represent a new vision for older concepts if the challenges inherent within them are mitigated with strategic and realistic solution approaches. The major challenges for SMRs 4D+ like any new reactors are: (a) qualifying the advanced fuel-to-reactor design; (b) supporting rapid scaled/prototypic experimentations; (c) maintaining local and global codes, standards, and licensing; (d) supply chain issues;(e) effective cradle-to-grave nuclear fuel cycle and fuel material transportation, and (f) mitigating financial and environmental risks. These upfront challenges can be mitigated with a synergistic solution approach among the various stakeholders: industry, academia, research, government, and international entities.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Generic Construction of the Standard Model Gauge Group and Matter Representations in F-theory

In this work, we describe general classes of 6D and 4D F-theory models with gauge group (SU(3)×SU(2)×U(1))/Z 6 . For 6D F-theory models with no tensor multiplets, we prove that this set of constructions gives all possible consistent supergravity theories with this gauge group and the corresponding generic matter representations, which include those of the MSSM. We expect, though do not prove, that these models are similarly generic for 6D theories with tensor multiplets and for 4D N=1 supergravity theories. Finally, the models in the largest class of these constructions come from deforming an underlying geometry with SU(4)×SU(3)×SU(2), corresponding to Higgsing on three bifundamental fields.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

The Zintl Concept Applied to Intergrowth Structures: Electron‐Hole Matching, Stacking Preferences, and Chemical Pressures in Pd 5 InAs

Abstract Enumerating the potential stacking sequences of layers is a fundamental way to account for the structure diversity of solid state compounds. In many cases, these stacking variations represent polymorphs with only small energetic differences. Here, we examine a compound for which the preferred stacking pattern instead reveals key aspects about its chemical bonding: Pd 5 InAs. Its structure is based on the intergrowth of slabs of the AuCu 3 and PtHg 2 (or alternatively, fluorite) structure types. Two basic stacking arrangements are available to this compound, represented by the Pd 5 TlAs and HoCoGa 5 structure types. DFT total energy calculations reveal that the former outcompetes the latter by a staggering 0.65 eV/formula unit. Through a combination of DFT‐reversed approximation Molecular Orbital (DFT‐raMO) and DFT‐Chemical Pressure (DFT‐CP) analysis we trace this preference to two factors. First, with DFT‐raMO analysis, we derive a Zintl‐like bonding scheme of Pd 5 InAs. This scheme, along with the inspection of selected crystal orbitals, is then connected to preferred stacking through the coordination environments of the Pd atoms at the interface between the Pd−In and Pd−As layers. In the hypothetical HoCoGa 5 ‐type and observed Pd 5 InAs‐type structures, different Pd coordination environments arise at the interfaces. The hypothetical structure features square planar PdIn 2 As 2 units, in each of which the same 4d‐orbital serves in the Pd sublattice's role as both Lewis acid (for interactions with the As) and Lewis base (for interactions with the In). In the observed structure, tetrahedral PdIn 2 As 2 units occur instead, so that these contradictory roles are distributed to separate 4d‐orbitals, leading to more effective bonding. DFT‐CP analysis illustrates that this driving force for the Pd 5 TlAs‐type arrangement is supplemented by a favorable alignment of the packing tensions in the parent structures. Altogether, the resulting picture demonstrates how the reaction of simple intermetallic structures to form intergrowths can be guided by recognizable chemical interactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗