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At least 19 records

Facet Preferencing by Chemical Substitution Controls Semi-Hydrogenation Selectivity in Ternary Pyrite-Type Intermetallic Compounds

Intermetallic compounds serve as model catalysts for selective hydrogenation reactions, offering precise control over the active site composition(s), geometric and electronic structure. The addition of a third element to form a ternary intermetallic alters the exposed crystal facet(s), demonstrating a strategy to impart improved catalytic behavior in intermetallic catalysts. The site-specific substitution of a small fraction of Pd atoms with Au in pyrite-type PdSb 2 results in the preferential exposure of the (100) facet over the (111) facet. Electron back scattered diffraction and density functional theory calculations confirm the facet change upon the substitution of Pd with Au to form the ternary Pd 1−x Au x Sb 2 (0.075 ≤ x ≤ 0.25). The (100) facet demonstrates higher net alkene selectivity due to significantly weaker alkene binding compared to the (111) facet. Distinct from our prior work on chemical substitution to directly alter the active site composition, this work demonstrates the indirect modification of active sites via preferential facet exposure.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

High-Pressure Synthesis: A New Frontier in the Search for Next-Generation Intermetallic Compounds

The application of high pressure adds an additional dimension to chemical phase space, opening up an unexplored expanse bearing tremendous potential for discovery. Our continuing mission is to explore this new frontier, to seek out new intermetallic compounds and new solid-state bonding. Simple binary elemental systems, specifically those composed of pairs of elements that do not form compounds under ambient pressures, can yield novel crystalline phases under compression. Thus, high-pressure synthesis can provide access to solid-state compounds that cannot be formed with traditional thermodynamic methods. An emerging approach for the rapid exploration of composition–pressure–temperature phase space is the use of hand-held high-pressure devices known as diamond anvil cells (DACs). These devices were originally developed by geologists as a way to study minerals under conditions relevant to the earth’s interior, but they possess a host of capabilities that make them ideal for high-pressure solid-state synthesis. Of particular importance, they offer the capability for in situ spectroscopic and diffraction measurements, thereby enabling continuous reaction monitoring—a powerful capability for solid-state synthesis. Here, we offer an overview of this approach in the context of research we have performed in the pursuit of new intermetallic compounds. We start with a discussion of pressure as a fundamental experimental variable that enables the formation of intermetallic compounds that cannot be isolated under ambient conditions. We then introduce the DAC apparatus and explain how it can be repurposed for use as a synthetic vessel with which to explore this phase space, going to extremes of pressure where no chemist has gone before. The remainder of the Account is devoted to discussions of recent experiments we have performed with this approach that have led to the discovery of novel intermetallic compounds in the Fe–Bi, Cu–Bi, and Ni–Bi systems, with a focus on the cutting-edge methods that made these experiments possible. We review the use of in situ laser heating at high pressure, which led to the discovery of FeBi2, the first binary intermetallic compound in the Fe–Bi system. Our work in the Cu–Bi system is described in the context of in situ experiments carried out in the DAC to map its high-pressure phase space, which revealed two intermetallic phases (Cu11Bi7 and CuBi). Finally, we review the discovery of β-NiBi, a novel high-pressure phase in the Ni–Bi system. We hope that this Account will inspire the next generation of solid-state chemists to boldly explore high-pressure phase space.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

TEM study of the martensitic phases in the ductile DyCu and YCu intermetallic compounds [The martensitic phase transformation in ductile DyCu and YCu intermetallic compounds]

DyCu and YCu are representatives of the family of CsCl-type B2 rare earth intermetallic compounds that exhibit high room temperature ductility. Structure, orientation relationship, and morphology of the martensites in the equiatomic compounds DyCu and YCu are examined using transmission electron microscopy (TEM). TEM studies show that the martensite structures in DyCu and YCu alloys are virtually identical. The martensite is of orthorhombic CrB-type B33 structure with lattice parameters a = 0.38 nm, b = 1.22 nm, and c = 0.40 nm. (021¯) twins were observed in the B33 DyCu and YCu martensites. The orientation relationship of B33 and B2 phases is (111¯)[112]B33 || (110)[001]B2. The simulated electron diffraction patterns of the B33 phase are consistent with those of experimental observations. TEM investigations also reveal that a dominant orthorhombic FeB-type B27 martensite with lattice parameters a = 0.71 nm, b = 0.45 nm, and c = 0.54 nm exists in YCu alloy. (11¯ 1) twins were observed in the B27 YCu martensite. As a result, the formation mechanism of B2 to B33 and B2 to B27 phase transformation is discussed.

36 MATERIALS SCIENCE↗

Discovery of a Superconducting Cu-Bi Intermetallic Compound by High-Pressure Synthesis

A new intermetallic compound, the first to be structurally identified in the Cu–Bi binary system, is reported herein. This compound is accessed by high-pressure reaction of the elements. Its detailed characterization, physical property measurements, and ab initio calculations are described. The commensurate crystal structure of Cu 11 Bi 7 is a unique variation of the NiAs structure type. Temperature-dependent electrical resistivity and heat capacity measurements reveal a bulk superconducting transition at T c =1.36 K. Density functional theory calculations further demonstrate that Cu 11 Bi 7 can be stabilized (relative to decomposition into the elements) at high pressure and temperature. These results highlight the ability of high-pressure syntheses to allow for inroads into heretofore-undiscovered intermetallic systems for which no thermodynamically stable binaries are known.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Synthesis of Xenon and Iron-Nickel Intermetallic Compounds at Earth’s Core Thermodynamic Conditions

In this study, using in situ synchrotron x-ray diffraction and Raman spectroscopy in concert with first principles calculations we demonstrate the synthesis of stable Xe(Fe ,Fe/Ni) 3 and XeNi 3 compounds at thermodynamic conditions representative of Earth’s core. Surprisingly, in the case of both the Xe-Fe and Xe-Ni systems Fe and Ni become highly electronegative and can act as oxidants. In conclusion, the results indicate the changing chemical properties of elements under extreme conditions by documenting that electropositive at ambient pressure elements could gain electrons and form anions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

The atomic structure of low-index surfaces of the intermetallic compound InPd

The intermetallic compound InPd (CsCl type of crystal structure with a broad compositional range) is considered as a candidate catalyst for the steam reforming of methanol. Single crystals of this phase have been grown to study the structure of its three low-index surfaces under ultra-high vacuum conditions, using low energy electron diffraction (LEED), X-ray photoemission spectroscopy (XPS), and scanning tunneling microscopy (STM). During surface preparation, preferential sputtering leads to a depletion of In within the top few layers for all three surfaces. The near-surface regions remain slightly Pd-rich until annealing to ∼580 K. A transition occurs between 580 and 660 K where In segregates towards the surface and the near-surface regions become slightly In-rich above ∼660 K. This transition is accompanied by a sharpening of LEED patterns and formation of flat step-terrace morphology, as observed by STM. Several superstructures have been identified for the different surfaces associated with this process. Annealing to higher temperatures (≥750 K) leads to faceting via thermal etching as shown for the (110) surface, with a bulk In composition close to the In-rich limit of the existence domain of the cubic phase. The Pd-rich InPd(111) is found to be consistent with a Pd-terminated bulk truncation model as shown by dynamical LEED analysis while, after annealing at higher temperature, the In-rich InPd(111) is consistent with an In-terminated bulk truncation, in agreement with density functional theory (DFT) calculations of the relative surface energies. More complex surface structures are observed for the (100) surface. Additionally, individual grains of a polycrystalline sample are characterized by micro-spot XPS and LEED as well as low-energy electron microscopy. Results from both individual grains and “global” measurements are interpreted based on comparison to our single crystals findings, DFT calculations and previous literature.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Magnetostructural phase transitions and large magnetic entropy changes in Ag-doped Mn 1–x Ag x CoGe intermetallic compounds

The influence of Ag-doping on the crystallographic structure, magnetic properties, and magnetocaloric effects of Mn 1–x Ag x CoGe (0.01 ≤ x ≤ 0.10) is reported. A transformation of crystal structure from orthorhombic to hexagonal was observed at room temperature. Doping Ag in Mn sites results in a first-order magnetostructural transition near room temperature. Furthermore, a Curie-temperature window of 90 K was obtained between the Curie temperatures of the austenite (Ni 2 In-type) and martensite (TiNiSi-type) phases. Large magnetic entropy change values of ~22.0 and 9.4 J/kg/K, and refrigerant capacity of 308 and 272 J/kg, were found for x = 0.06 and 0.05, respectively, for μ o ΔH = 5 T.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Ultrahigh elastically compressible and strain-engineerable intermetallic compounds under uniaxial mechanical loading

Intermetallic compounds possess unique atomic arrangements that often lead to exceptional material properties, but their extreme brittleness usually causes fracture at a limited strain of less than 1% and prevents their practical use. Thus, it is critical for them to exhibit either plasticity or some form of structural transition to absorb and release a sufficient amount of mechanical energy before failure occurs. This study observes that the ThCr 2 Si 2 -structured intermetallic compound (CaFe 2 As 2 ) and a hybrid of its structure (CaKFe 4 As 4 ) with 2 μm in diameter and 6 μm in height can exhibit superelasticity with strain up to 17% through a reversible, deformation-induced lattice collapse, leading to a modulus of resilience orders of magnitude higher than that of most engineering materials. Such superelasticity also can enable strain engineering, which refers to the modification of material properties through elastic strain. Density functional theory calculations and cryogenic nanomechanical tests predict that superconductivity in CaKFe 4 As 4 could be turned on/off through the superelasticity process, before fracture occurs, even under uniaxial compression, which is the favorable switching loading mode in most engineering applications. Our results suggest that other members with the same crystal structure (more than 2500 intermetallic compounds) and substitution series based on them should be examined for the possibility of manifesting similar superelastic and strain-engineerable functional properties.

36 MATERIALS SCIENCE↗

Electronic Structure of GdCuGe Intermetallic Compound

The electronic structure of GdCuGe intermetallic compound has been studied. Spin-polarized energy spectrum calculations have been performed by the band method with allowance for strong electron correlations in the 4f-shell of gadolinium ions. Antiferromagnetic ordering of GdCuGe at low temperatures has been obtained in a theoretical calculation, with the value of the effective magnetic moment of gadolinium ions reproduced in fair agreement with experimental data. The electronic density of states has been analyzed. An optical conductivity spectrum has been calculated for GdCuGe; it reveals specific features that are analogous to the ones discovered previously in the GdCuSi compound with a similar hexagonal structure.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Electronic and Spectral Properties of RRhSn (R = Gd, Tb) Intermetallic Compounds

The investigations of electronic structure and optical properties of GdRhSn and TbRhSn were carried out. The calculations of band spectrum, taking into account the spin polarization, were performed in a local electron density approximation with a correction for strong correlation effects in 4f shell of rare earth metal (LSDA + U method). The optical studies were done by ellipsometry in a wide range of wavelengths, and the set of spectral and electronic characteristics was determined. It was shown that optical absorption in a region of interband transitions has a satisfactory explanation within a scope of calculations of density of electronic states carried out.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Magnetic Properties of the Intermetallic Compound HoCuBi

We present an investigation on the intermetallic compound formed by HoCuBi which has a monoclinic crystalline P2 structure with lattice parameters; a = 9.8012(26) Å, b = 6.0647(6) Å, c = 6.1663(13) Å. In this report, we performed an extensive analysis of the magnetic characteristics, specific heat at low temperature mainly close to the region of the observed antiferromagnetic transition with Nèel temperature about 7 K, and to the field induced spin-crossover; the metamagnetic transition typically observed in antiferromagnetic systems by measurements of M-H, (Magnetization-Magnetic Field) at low temperatures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

A review on the synthesis, crystal growth, structure and physical properties of rare earth based quaternary intermetallic compounds

This review highlights the synthesis and crystal growth of quaternary intermetallic compounds based on rare earth metals. In the first part of this review, we highlight briefly about intermetallics and their versatile properties in comparison to the constituent elements. In the next part, we have discussed about various synthesis techniques with more focus on the metal flux technique towards the well shaped crystal growth of novel compounds. In the subsequent parts, several disordered quaternary compounds have been reviewed and then outlined most known ordered quaternary compounds with their complex structure. A special attention has been given to the ordered compounds with structural description and relation to the parent binary and ternary compounds. The importance of electronic and structural feature is highlighted as the key roles in designing these materials for emerging applications. - Graphical abstract: Rare earth based quaternary intermetallic compounds crystallize in complex novel crystal structures. The diversity in the crystal structure may induce unique properties and can be considered them as future materials. - Highlights: • Crystal growth and crystal structure of quaternary rare earth based intermetallics. • Structural complexity of quaternary compounds in comparison to the parent compounds. • Novel quaternary compounds display unique crystal structure.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Superelastic and micaceous deformation in the intermetallic compound CaFe 2 As 2

Single-crystalline intermetallic compound CaFe 2 As 2 are known to exhibit both superelasticity and micaceous plasticity, but these phenomena have not been studied in detail. Here we report a study of the elastic and plastic deformation behaviors for CaFe 2 As 2 single crystals grown in Sn-flux solution. The anisotropic mechanical response has been studied using micropillar compression tests performed in-situ within a scanning electron microscope. Further, these data are compared with density functional theory calculations to develop an understanding of micaceous plasticity in terms of strongly anisotropic generalized stacking fault energies. The results of this work will offer design guidelines to produce mechanically robust superelastic structures.

36 MATERIALS SCIENCE↗

The effect of pH on the corrosion behavior of intermetallic compounds Ni{sub 3}(Si,Ti) and Ni{sub 3}(Si,Ti) + 2Mo in sodium chloride solutions

The corrosion behavior of the intermetallic compounds, Ni{sub 3}(Si,Ti) (L1{sub 2}: single phase) and Ni{sub 3}(Si,Ti) + 2Mo (L1{sub 2} and (L12 + Ni{sub ss}) mixture region), has been investigated using an immersion test, electrochemical method and surface analytical method (SEM; scanning electron microscope and EDAX: Energy Dispersive X-ray) in 0.5 kmol/m{sup 3} NaCl solutions at various pH. The corrosion behavior of nickel alloy C-276 was studied under the same experimental conditions as a reference. It was found that the uniform attack was observed on Ni{sub 3}(Si,Ti) for the immersion test at lower pH, while the pitting attack was observed on this compound for this test at neutral solution. Furthermore, Ni{sub 3}(Si,Ti)+2Mo had the preferential dissolution of L1{sub 2} compared to (L1{sub 2} + Ni{sub ss}) mixture region at lower pH, while pitting attack occurred in (L1{sub 2} + Ni{sub ss}) mixture region at neutral solution. For both intermetallic compounds, the magnitude of pitting and uniform attack decrease with increasing pH of solutions. From the immersion test and polarization curves, the corrosion resistance of Ni{sub 3}(Si,Ti)+2Mo is lower than that of Ni{sub 3}(Si,Ti), while the nickel alloy C-276 is the highest one at various pH of solutions. On the other hand, in the lower pH of solutions, the corrosion resistance of tested materials decreased significantly compared to those in neutral and higher pH of solutions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

An energetic link between order and strength in metals: A nanocrystalline strength limit in high-entropy alloys and intermetallic compounds

The metallurgy and materials communities have long understood and exploited fundamental links between chemical and structural ordering in metallic solids to tailor their mechanical properties. We extend these ideas to include prediction of the nanocrystalline strength limit in high-entropy alloys and intermetallic compounds, where a breakdown occurs in the classical Hall-Petch strengthening behavior. The highest reported strength achievable through alloying has rapidly climbed and given rise to new classifications of materials with extraordinary properties, with a notable case being nanocrystalline metals. High-entropy alloys (chemically disordered, concentrated solid solutions) and intermetallic compounds are two boundary cases of how tailored order can be used to manipulate mechanical behavior. Here, we show that the complex electronic-structure mechanisms governing the peak strength of alloys and pure metals can be reduced to a few physically meaningful parameters based on their atomic arrangements and used – with no fitting parameters – to predict the maximum strength of these materials. This includes a generalized energy-based accounting for the degree of structural and chemical ordering that allows for rapid and reasonably accurate prediction of peak strength (validated in the nanocrystalline limit) as a function of temperature. Predictions of maximum strength based on the activation energy (with all materials properties derived from DFT calculations or experiments) for a stress-driven transition to an amorphous state is shown to accurately describe the breakdown in Hall-Petch behavior at the smallest crystallite sizes for pure metals, intermetallic compounds, high-entropy alloys, and metallic glasses. Further, this activation energy is also shown to be directly proportional to interstitial electronic charge density, which is a good predictor of ductility, stiffness (moduli), and phase stability in high-entropy alloys and solid metals generally. The proposed framework suggests the possibility of coupling ordering and intrinsic strength to mechanisms like dislocation nucleation, hydrogen embrittlement, and transport properties, such as through correlations between the activation energies for amorphization with stacking-fault and grain boundary energies. It additionally opens the prospect for greatly accelerated structural materials design and development to address materials challenges limiting more sustainable and efficient use of energy.

36 MATERIALS SCIENCE↗

Reducing Intermetallic Compounds of Mg/Al Joint in Friction Stir Lap Welding

To reduce intermetallic compounds (IMCs) of Al{sub 12}Mg{sub 17} and Al{sub 3}Mg{sub 2} in Mg/Al friction stir lap welding joint, pin tip was plunged into the lower sheet at a small distance. Results showed that at a fixed welding speed of 50 mm/min, sound joints were obtained using rotating speeds from 750 to 500 rpm, and the IMCs zones were rather small. Cracks easily appeared inside IMCs inside onion ring and at lap interface. Therefore, reducing the IMC was beneficial for reducing the crack. Joint lap shear stress firstly increased and then decreased with decrease in the rotating speed. The maximum shear stress of 50.2 MPa was attained at a rotating speed of 500 rpm because of reduced IMC.

36 MATERIALS SCIENCE↗

Symmetry and Topology Code of the Cluster Self-Assembly of Intermetallic Compounds A{sub 2}{sup [16]}B{sub 4}{sup [12]} of the Friauf Families Mg{sub 2}Cu{sub 4} and Mg{sub 2}Zn{sub 4}

A geometrical and topological analysis of intermetallic compounds A{sub 2}{sup [16]}B{sub 4}{sup [12]} of the Friauf families Mg{sub 2}Cu{sub 4} (formed in 273 binary and 775 ternary systems) and Mg{sub 2}Zn{sub 4} (formed in 67 binary and 121 ternary systems) has been performed. Basic 3D nets are determined in the form of a graph, whose sites correspond to the centers of tetrahedral cluster precursors В{sub 4}: Cu-type net with a coordination number (CN) of 12 for Mg{sub 2}Cu{sub 4} and a BN-type net with a CN of 8 for Mg{sub 2}Zn{sub 4}. The symmetry and topology code is determined for the crystal structure self-assembly in the following form: primary chain S{sub 3}{sup 1} → microlayer S{sub 3}{sup 2} → microframework S{sub 3}{sup 3}. An identical mechanism of primary chain S{sub 3}{sup 1} self-assembly from B{sub 4} clusters with participation of large template atoms A{sup [16]} for both families and a mechanism of S{sub 3}{sup 2} microlayer self-assembly from parallel S{sub 3}{sup 1} chains in Mg{sub 2}Cu{sub 4} (basic 2D net 4{sup 4}) and shifted chains in Mg{sub 2}Zn{sub 4} (basic 2D net 3{sup 6}) have been determined for the first time. The constant chemical composition of intermetallic compounds A{sub 2}{sup [16]}B{sub 4}{sup [12]} is related to the functional difference between the B atoms forming 3D frameworks and template atoms А. The numbers of chemically different В{sub 4} clusters for the Mg{sub 2}Cu{sub 4} and Mg{sub 2}Zn{sub 4} families are found to be 25 and 19, respectively.

36 MATERIALS SCIENCE↗