Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “dynamical diffraction”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 955 records · Page 53
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Maskless Fourier transform holography

Fourier transform holography is a lensless imaging technique that retrieves an object's exit-wave function with high fidelity. It has been used to study nanoscale phenomena and spatio-temporal dynamics in solids, with sensitivity to the phase component of electronic and magnetic textures. However, the method requires an invasive and labor-intensive nanopatterning of a holography mask directly onto the sample, which can alter the sample properties, forces a fixed field-of-view, and leads to a low signal-to-noise ratio at high resolution. In this work, we propose using wavefront-shaping diffractive optics to create a structured probe with full control of its phase at the sample plane, circumventing the need for a mask. We demonstrate in silico that the method can image nanostructures and magnetic textures and validate our approach with a visible light-based experiment. The method enables investigation of a plethora of phenomena at the nanoscale including magnetic and electronic phase coexistence in solids, with further uses in soft and biological matter research.

Keskinbora, Kahraman↗
NASA NTRS2000

Over-Expression, Purification and Crystallization of Human Dihydrolipoamide Dehydrogenase

Dehydrolipoamide dehydrogenase (E3; dihydrolipoan-tide:NAD+ oxidoreductase, EC 1.8.1.4) is a common catalytic component found in pyruvate dehydrogenase complex, alpha-ketoglutarate dehydrogenase complex, and branched-chain cc-keto acid dehydrogenase complex. E3 is also a component (referred to as L protein) of the glycine cleavage system in bacterial metabolism (2). Active E3 forms a homodimer with four distinctive subdomain structures (FAD binding, NAD+ binding, central and interface domains) with non-covalently but tightly bound FAD in the holoenzyme. Deduced amino acids from cloned full-length human E3 gene showed a total of 509 amino acids with a leader sequence (N-terminal 35 amino acids) that is excised (mature form) during transportation of expressed E3 into mitochondria membrane. So far, three-dimensional structure of human E3 has not been reported. Our effort to achieve the elucidation of the X-ray crystal structure of human E3 will be presented. Recombinant pPROEX-1 expression vector (from GIBCO BRL Life Technologies) having the human E3 gene without leader sequence was constructed by Polymerase Chain Reaction (PCR) and subsequent ligation, and cloned in E.coli XL1-Blue by transformation. Since pPROEX-1 vector has an internal His-tag (six histidine peptide) located at the upstream region of a multicloning site, one-step affinity purification of E3 using nickelnitriloacetic acid (Ni-NTA) agarose resin, which has a strong affinity to His-tag, was feasible. Also a seven-amino-acid spacer peptide and a recombinant tobacco etch virus protease recognition site (seven amino acids peptide) found between His-tag and first amino acid of expressed E3 facilitated the cleavage of His-tag from E3 after the affinity purification. By IPTG induction, ca. 15 mg of human E3 (mature form) was obtained from 1L LB culture with overnight incubation at 25C. Over 98% of purity of E3 from one-step Ni-NTA agarose affinity purification was confirmed by SDS-PAGE analysis. For crystallization, E3 samples were prepared with and without His-tag. To minimize the aggregation of E3, apo- and holo- forms of E3s were tested, as well as a mutated E3. Dynamic light scattering measurements revealed that the E3 preparations without His-tag and substrate are highly monodispersive with regard to homodimers. Consequent crystallization trials of this E3 preparation led to single crystals of E3 grown by the vapor diffusion method. Crystals were obtained within a few days from solution containing poly (ethylene glycol) monomethyl ether 5000 as a precipitant. Autoindexing and integration of the X-ray diffraction data showed that E3 crystals belong to an orthorhombic system with unit cell parameters a-- 123. 1, b= 165.3 and c=214.3A. Further optimization of protein preparation and crystallization experiments for the structural determination will be discussed.

Hong, Y. S.↗
DOE OSTI2025

Visualizing Size-Dependent Dynamics of CeO 2-δ {100}-Supported CoO x Nanoparticles Under CO 2 Hydrogenation Conditions

Carbon dioxide is a major greenhouse gas. In order to optimize processes focused on its chemical valorization, one needs detailed information about the effects of CO 2 and/or CO 2 /H 2 mixtures on the structure and morphology of metal/oxide catalysts. Here, in this study, the evolution of a catalyst with cobalt supported on CeO 2 -cube nanostructures under CO 2 hydrogenation conditions was investigated by using a set of in situ characterization techniques (X-ray absorption fine structure, X-ray diffraction, diffuse reflectance infrared Fourier transform spectroscopy, and environmental transmission electron microscopy (TEM)). The {100} facets of the ceria support displayed an unexpectedly high stability due to strong interactions with the aggregates of cobalt oxide. A significant influence of interfacial bonding between CoO x and CeO 2-δ {100} is evident through a clear preference in the orientation of CoO x nanoparticles (NPs) with respect to the substrate. For initially reduced Co/CeO 2 -cube nanostructures, a kinetically controlled oxidation of cobalt upon the introduction of CO 2 was observed during the early stages of CO 2 hydrogenation. Environmental TEM revealed the size-dependent morphological behavior of cobalt oxide NPs due to strong interactions with the CeO 2 {100} surface. When the environment was switched from H 2 to a mixture of H 2 and CO 2 at 250 °C, small CoO x NPs (in the largest dimension < 2.5 nm) rapidly transformed from a pyramidal three-dimensional (3D) form to a planar, monatomic layer attached to the concurrently oxidized CeO 2-δ {100} surface. This maximizes the number of sites available for the binding of CO 2 or reaction intermediates. The shape transformation reflected the oxophilic character of cobalt and strong metal–support interactions. The removal of CO 2 from the gas phase led to a reduction of the cobalt oxide NPs by hydrogen and a reversible two-dimensional → 3D transformation. In contrast, no significant morphological changes, apart from further oxidation, were observed for big CoO x NPs (in the largest dimension > 3 nm). These trends are not seen for nanoparticles of noble metals. The observed morphological and structural changes in the small CoO x NPs affected the stability of reaction intermediates and modified the selectivity of the CoO x /CeO 2 catalyst system for methane production.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Toward fully automated UED operation using two-stage machine learning model

To demonstrate the feasibility of automating UED operation and diagnosing the machine performance in real time, a two-stage machine learning (ML) model based on self-consistent start-to-end simulations has been implemented. This model will not only provide the machine parameters with adequate precision, toward the full automation of the UED instrument, but also make real-time electron beam information available as single-shot nondestructive diagnostics. Furthermore, based on a deep understanding of the root connection between the electron beam properties and the features of Bragg-diffraction patterns, we have applied the hidden symmetry as model constraints, successfully improving the accuracy of energy spread prediction by a factor of five and making the beam divergence prediction two times faster. The capability enabled by the global optimization via ML provides us with better opportunities for discoveries using near-parallel, bright, and ultrafast electron beams for single-shot imaging. It also enables directly visualizing the dynamics of defects and nanostructured materials, which is impossible using present electron-beam technologies.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Morphological Heterogeneity Impact of Film Solid-State Cathode on Utilization and Fracture Dynamics

Structural heterogeneity in solid-state batteries can impact material utilization and fracture mechanisms. Crystallographically oriented lithium cobalt oxide film cathodes serve as a model electrode system for exploring how void distribution contributes to stress relief and build up during cycling. Real- and reciprocal-space operando and ex situ synchrotron based experiments are utilized to understand structural changes across multiple length scales contribute to stress generation and fracture. Nanotomography uncovers a depth-dependent porosity variation in the pristine electrode and highlights preferential fracture in regions of lower porosity during delithiation. Energy-dispersive X-ray diffraction and 3D X-ray absorption near-edge spectroscopy (XANES) reveal the underutilization of cathode material in these regions. 3D XANES also confirms preferential delithiation near the sub-grain boundaries. Chemo-mechanical modeling coupled with site-specific mechanical characterization demonstrate how stress accumulation in dense regions of the electrode leads to fracture and underutilization of active material. In conclusion, our findings reveal the importance of materials design to alleviate stress in small-volume changing cathodes.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Shock melting and the hcp-bcc phase boundary of Mg under dynamic loading

The high-temperature and high-pressure response of magnesium has been investigated through shock-release experiments performed up to shock melting. The longitudinal and bulk sound speeds of Mg are reported along the Hugoniot from 25 to 56 GPa and used to determine the elastic properties and Grüneisen parameter. The hexagonal close-packed (hcp)–body-centered cubic (bcc) phase transition is marked by a reduction in the determined shear wave speed. Thermal softening is observed to begin between 40 and 44 GPa, with incipient melt at 55.5 GPa, in close agreement with previous diffraction measurements under laser shock loading. Examination of the release profiles showed that two different responses were observed, depending on the peak stress. When plotted in a stress-energy phase diagram, the two responses are observed to form separate lines that intersect the static hcp-bcc phase transition and incipient melt. The results indicate that the hcp-bcc transition occurs on the Hugoniot at 28.4 GPa and place the hcp-bcc-liquid triple point ~20 GPa. In conclusion, a multiphase equation of state is developed which places the melt boundary below the previously reported static measurements.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Oxygen Defect Configurations in Single-Phase UO 2.15

Hyperstoichiometric UO 2.15 was characterized by neutron total scattering at high temperature in the single-phase UO 2+x region of the U/O phase diagram. The diffraction data confirmed a single-phase fluorite structure at high temperature. Analysis of the short-range data showed that the same structural model does not fit the pair distribution functions well. Instead, structural models containing specific configurations of oxygen defect clusters best represent the local atomic arrangement. In conclusion, prevalent defect clusters previously proposed were fit to the experimental data, and moderately distorted oxygen cuboctahedra hypothesized by recent molecular dynamics simulations fit the data most accurately.

neutron pair-distribution function analysis↗
DOE OSTI2022

X-ray free-electron laser based dark-field X-ray microscopy: a simulation-based study

Dark-field X-ray microscopy (DFXM) is a nondestructive full-field imaging technique providing three-dimensional mapping of microstructure and local strain fields in deeply embedded crystalline elements. This is achieved by placing an objective lens in the diffracted beam, giving a magnified projection image. So far, the method has been applied with a time resolution of milliseconds to hours. In this work, the feasibility of DFXM at the picosecond time scale using an X-ray free-electron laser source and a pump–probe scheme is considered. Thermomechanical strain-wave simulations are combined with geometrical optics and wavefront propagation optics to simulate DFXM images of phonon dynamics in a diamond single crystal. Using the specifications of the XCS instrument at the Linac Coherent Light Source as an example results in simulated DFXM images clearly showing the propagation of a strain wave.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

In situ deformation of antigorite-olivine two-phase mixtures: Implications for dynamics and seismic anisotropy in the mantle wedge

Water released from hydrous minerals in subducting slabs reacts with the overlying plate, resulting in widespread serpentinization in the mantle wedge. Deformation of serpentinized peridotites has been invoked to explain forearc seismic anisotropy, yet studies of the mechanical properties and deformation behaviors of serpentine-bearing multiphase aggregates remain limited. Here we deformed olivine-antigorite mixtures containing 70, 50, and 20 vol.% of antigorite at 2.5 – 7.6 GPa, 673 K and strain rates of ∼10 –5 –10 –4 s –1 . Elasto-viscoplastic self-consistent simulations, constrained by synchrotron X-ray diffraction (XRD) data, were used to estimate lattice strain, stress–strain partitioning, crystallographic preferred orientations (CPO) development, and aggregate strength. Selected run products were also analyzed by electron backscatter diffraction for comparison with the CPO results obtained from XRD experiments. We found olivine transitions from A- or B-type to C-type when antigorite fraction drops to 20 vol.%, coinciding with a microstructural change from interconnected weak layers to a load-bearing framework (LBF). An additional run on a sample Atg50/Ol50 with preexisting microstructures suggested the formation of LBF was promoted by these microstructures, although the preexisting antigorite CPO has been overprinted at 20.8 % strain and could be erased completely by subsequent deformation in nature. Estimated viscosity of the two-phase mixtures suggests that low-degree serpentinization (≤20 %) in the mantle wedge may increase the strength of olivine-rich peridotite and hinder slab-mantle decoupling, whereas high-degree serpentinization (≥50–70 %) weakens the peridotite and favors decoupling if sufficient viscosity contrast (>10) develops. Seismic anisotropy shows a nonlinear dependence on antigorite fraction: antigorite CPO governs the anisotropy of the mixtures with ≥50 vol.% antigorite, whereas olivine CPO dominates at low fractions (∼20 vol.%). The presence of pre-existing microstructures reduces seismic anisotropy of the deformed mixtures, however the persistence of pre-existing CPO in actively subducting slabs remains uncertain, making their significance over geological timescales questionable.

Crystallographic preferred orientation↗
DOE OSTI2024

Dynamical decoding of the competition between charge density waves in a kagome superconductor

The kagome superconductor CsV 3 Sb 5 hosts a variety of charge density wave (CDW) phases, which play a fundamental role in the formation of other exotic electronic instabilities. However, identifying the precise structure of these CDW phases and their intricate relationships remain the subject of intense debate, due to the lack of static probes that can distinguish the CDW phases with identical spatial periodicity. Here, we unveil the competition between two coexisting 2×2×2 CDWs in CsV 3 Sb 5 harnessing time-resolved X-ray diffraction. By analyzing the light-induced changes in the intensity of CDW superlattice peaks, we demonstrate the presence of both phases, each displaying a significantly different amount of melting upon excitation. The anomalous light-induced sharpening of peak width further shows that the phase that is more resistant to photo-excitation exhibits an increase in domain size at the expense of the other, thereby showcasing a hallmark of phase competition. Our results not only shed light on the interplay between the multiple CDW phases in CsV 3 Sb 5 , but also establish a non-equilibrium framework for comprehending complex phase relationships that are challenging to disentangle using static techniques.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Supercooling of Alaskan Beetle Larvae as a Winter Survival Strategy

Insects are able to survive subfreezing temperatures by either limiting ice crystal formation in their bodies or through freeze avoidance. Beetle larvae are able to avoid freezing in winter by dehydrating in the fall months and replacing their body water content with high concentrations of glycerol. This enables the body fluid of the insect to supercool, and even vitrify, recovering unharmed when the temperature warms in the spring. Using nondestructive, high‐energy X‐ray synchrotron diffraction experiments, direct insight into how cryopreservation occurs at the atomic level within the beetle larvae has been obtained. The results shed light on the molecular‐level interactions associated with the mechanism responsible for surviving freezing temperatures. The molecular models of severely dehydrated Alaskan beetle larvae, based on glycerol‐water mixtures, yield a total of 4.2 ± 1.2 intermolecular hydrogen bonds per glycerol molecule at 275 K, in good agreement with existing molecular dynamics simulations. Most importantly, they show that if just over half the body fluid content is water, the water clusters are too small to form ice crystals that cause cellular damage.

Benmore, Chris J. [X‐Ray Science Division Advanced↗
DOE OSTI2023

Supported Electrophilic Organoruthenium Catalyst for the Hydrosilylation of Olefins

A series of supported electrophilic organoruthenium complexes has been synthesized via surface organometallic chemistry (SOMC) techniques and applied to the selective hydrosilylation of olefins. The air-sensitive 16e - complex Cp*RuMes(PCy 3 ) (1) (Cp* = pentamethylcyclopentadienyl, Mes = mesityl) was synthesized by the treatment of Cp*RuCl(PCy 3 ) with mesityl Grignard MesMgBr. This species was chemisorbed onto sulfated zirconia SO 4 /ZrO 2 , but the resulting material was inactive toward cyclohexene hydrosilylation with phenylsilane. Instead, Cp*RuMes(PCy 3 ) was treated with phenylsilane (PhSiH 3 ) to provide a ruthenium disilyl hydride complex Cp*RuH(SiH 2 Ph) 2 (PCy 3 ) (3), which was fully characterized by NMR spectroscopy and single-crystal X-ray diffraction. Grafting this species onto SO 4 /ZrO 2 resulted in the formation of phenylsilane along with the surface electrophilic species [Cp*RuH(R)(X-SiHPh)(PCy 3 )] (R = H, O 3 S-O or O 3 Zr-O; 4a, 4b, X = O 3 S-O, and O 3 Zr-O, respectively) as the major species. Material 4 was characterized via a combination of spectroscopic techniques including dynamic nuclear polarization (DNP)-enhanced solid-state NMR spectroscopy, diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS), X-ray absorption spectroscopy (XAS), and density function theory (DFT) calculations. Further, capping the remaining acid sites on 4 with Me 3 Si-SiMe 3 provides 5, which significantly reduces side reactions, such as olefin isomerization and silane redistribution. Catalyst 5 is a highly robust and selective hydrosilylation catalyst and can be recycled up to 5 times without significant diminishment of activity. Exclusive anti-Markovnikov regiochemistry, cis-addition selectivity, and the inactivity of secondary and tertiary silanes provide support for the proposed Glaser-Tilley mechanism involving cationic ruthenium silylene species analogous to homogeneous systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Nonlinearity of the post-spinel transition and its expression in slabs and plumes worldwide

Phase transitions in the mantle control its internal dynamics and structure. The post-spinel transition marks the upper–lower mantle boundary, where ringwoodite dissociates into bridgmanite plus ferropericlase, and its Clapeyron slope regulates mantle flow across it. This interaction has previously been assumed to have no lateral spatial variations, based on the assumption of a linear post-spinel boundary in pressure and temperature. Here we present laser-heated diamond anvil cell experiments with synchrotron X-ray diffraction to better constrain this boundary, especially at higher temperatures. Combining our data with results from the literature, and using a global analysis based on machine learning, we find a pronounced nonlinearity in the post-spinel boundary, with its slope ranging from –4 MPa/K at 2100 K, to –2 MPa/K at 1950 K, and to 0 MPa/K at 1600 K. Changes in temperature over time and space can therefore cause the post-spinel transition to have variable effects on mantle convection and the movement of subducting slabs and upwelling plumes.

58 GEOSCIENCES↗
DOE OSTI2026

Pulsed laser synthesis of mesoporous metal chalcogenide thin films

Mesoporous films of the metal chalcogenide B-FeSe were grown on MgO substrates by KrF pulsed laser deposition (PLD) in an argon background. At 100 mTorr, gated intensified charge-coupled device imaging and ion probe measurements showed that the plasma plume responsible for crystal growth initially comprised three components, with distinct expansion velocities. Plume interactions with the substrate heater and ablation target gave rise to complex dynamics, including collisions between the charged leading edge—rebounding between the substrate and the target—and slower-moving species in the plume interior. Film growth was dominated by species with kinetic energies ≤0.5 eV/atom. X-ray reflectivity revealed that films grown in this environment—with a substrate temperature of 350 ° C, a laser fluence of 1.0 J cm −2 , and a 7.5 mm 2 spot area—formed a porous framework with 15% porosity. Atomic force microscopy showed surface features that suggest pore sizes below 100 nm. X-ray diffraction indicated that the porous films were epitaxial with respect to the substrate and likely grew by oriented-attachment of gas-phase molecular clusters or very small nanoparticles, in contrast to the conventional epitaxy of vacuum films from atomic constituents. The in-plane orientation of the mesoporous films was B-FeSe [100]||[110] MgO, attributed to the soft landing of pre-formed crystallites on the MgO substrates, where protruding Se rows of B-FeSe aligned with corrugations of the MgO surface. In conclusion, this work implies that growth of candidate electrocatalyst materials by PLD in inert gas background may allow mesoporous frameworks with a single crystallographic orientation that expose specific crystal facets for electrochemical reactions and active site engineering.

cluster epitaxy↗
DOE OSTI2023

Evolution of microstructure and strength of a high entropy alloy undergoing the strain-induced martensitic transformation

In a recent work, we have reported outstanding strength and work hardening exhibited by a metastable high entropy alloy (HEA), Fe 42 Mn 28 Co 10 Cr 15 Si 5 (in at. %), undergoing the strain-induced martensitic transformation from metastable gamma austenite (γ) to stable epsilon martensite (ε). However, the alloy exhibited poor ductility, which was attributed to the presence of the brittle sigma (σ) phase in its microstructure. The present work reports the evolution of microstructure, strength, and ductility of a similar HEA, Fe 38.5 Mn 20 Co 20 Cr 15 Si 5 Cu 1.5 (in at. %), designed to suppress the formation of σ phase. A cast and then rolled plate of the alloy was processed into four conditions by annealing for 10 and 30 min at 1100 °C and by friction stir processing (FSP) at tool rotation rates of 150 and 400 revolutions per minute (RPM) to facilitate detailed examinations of variable initial grain structures. Neutron diffraction and electron microscopy were employed to characterize the microstructure and texture evolution. The initial materials had variable grain size but nearly 100% γ structure. Diffusionless strain induced γ→ε phase transformation took place under compression with higher rate initially and slower rate at the later stages of deformation, independent on the initial grain size. The transformation facilitated part of plastic strain accommodation and rapid strain hardening owing to a transformation-induced dynamic Hall-Petch-type barrier effect, increase in dislocation density, and texture. Here, the peak strength of nearly 2 GPa was achieved under compression using the structure created by double pass FSP (150 RPM followed by 150 RPM). Remarkably, the tensile elongation exhibited by the alloy was nearly 20% with fracture surfaces featuring a combination of ductile dimples and cleavage.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Uncovering the re-distribution mechanism of Ni in a de-alloyed Ni-Cr alloy in molten fluorinated salts

A mechanism of Ni redeposition during dealloying corrosion of Ni-Cr is investigated. A model Ni20Cr (wt%) metal alloy was exposed to molten LiF-NaF-KF eutectic (FLiNaK) at 600 °C and at an applied potential of +2.1 VK+/K, above the critical potential for onset of dealloying. Upon extended exposure times (up to 12 h), prominent salt-filled corrosion channels emerge along grain boundaries. A unique grain boundary corrosion mechanism, with respect to the exposed faces of the grains, a central focus of this investigation, is intrinsically connected to the formation of high purity Ni-rich de-alloyed regions within the salt-filled channel. We implement microscale techniques such as energy dispersive spectroscopy (EDS) and electron backscatter diffraction (EBSD) to uncover morphological and compositional variations in relevance to the formation of bicontinuous porosity from corrosion dealloying. To rationalize our findings, a phase-field model is developed and discovers a mechanism in which dissolved Ni from one grain can be redeposited on an adjacent grain at a given difference in interfacial energies. The interaction of chemical and structural factors at the grain boundaries plays a central role in elucidating the dynamics of this phenomenon and its implications towards corrosion.

Mills, Sean H↗
DOE OSTI2022

Magnetic order and spin liquid behavior in [Mo 3 ] 11+ molecular magnets

Molecular magnets based on [Mo 3 ] 11+ units with one unpaired electron per trimer have attracted recent interest due to the identification of quantum spin liquid candidacy in some family members. Here, we present comprehensive measurements on polycrystalline samples of ZnScMo 3 O 8 , MgScMo 3 O 8 , and Na 3 Sc 2 Mo 5 O 16 with the same Mo 3 O 13 magnetic building blocks. In this work, the crystal structures are characterized with x-ray or neutron powder diffraction and the magnetic ground states are determined by performing ac and dc susceptibility, specific heat, neutron powder diffraction, and muon spin relaxation measurements. Our work indicates that ZnScMo 3 O 8 and MgScMo 3 O 8 have ferromagnetic Curie-Weiss temperatures of 18.5 and 11.9 K, ordered ground states with net moments (low-moment ferromagnetism or canted antiferromagnetism), and zero field ordering temperatures of $T_c$ = 6 K and $T_c$ < 2 K, respectively. On the other hand, Na 3 Sc 2 Mo 5 O 16 hosts a dynamical magnetic ground state with no evidence for magnetic ordering or spin freezing down to 20 mK despite an antiferromagnetic Curie-Weiss temperature of –36.2 K, and therefore is a candidate for quantum spin liquid behavior. By comparing the present results to past work on the same family of materials, we construct a phase diagram which illustrates that the magnetic ground states of these Mo-based molecular magnets are very sensitive to small changes in the nearest-neighbor Mo-Mo distance.

36 MATERIALS SCIENCE↗