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Combining experiments and electronic structure theory provides the framework to design and discover new families of complex intermetallic phases and to understand factors that stabilize both new and known phases. Using solid state synthesis and multiple structural determinations, ferromagnetic β-Mn type Co 8+x Zn 12–x was analyzed for their crystal and electronic structures.
The short-range order in undercooled melts of the intermetallic Zr2Pd glass-forming alloy is investigated by combining electrostatic levitation (ESL) with high-energy X-ray diffraction and neutron diffraction. Experimentally determined structure factors are measured and analyzed with respect to various structures of short-range order. The comparative X-ray and neutron scattering experiments allow for investigations of topological and chemical short-range order. Based on these studies, no preference of a specific short-range order is found for the liquid Zr2Pd glass-forming alloy, even in the metastable state of the deeply undercooled melt. This is in agreement with an earlier report from X-ray diffraction and molecular-dynamics studies of a Zr75.5Pd24.5 liquid, which showed a broad distribution of cluster types. The results for the Zr2Pd liquid are discussed with respect to the glass-forming ability of this melt.
First-principle calculations are used to investigate the intrinsic magnetic properties of intermetallic alloys of the type XMn, where X is a 4d or 5d element and M is Fe or Co. Emphasis is on the hexagonal C14 Laves-phase 1:2 and 1:5 alloys, the latter crystallizing in the CaCu5 structure. These series are of interest in permanent magnetism from fundamental and practical viewpoints, respectively. In the former, the unit cells form a prototypical motif where a heavy atom with high spin-orbit coupling and magnetocrystalline anisotropy is surrounded by many somewhat smaller M atoms with high magnetization, and the latter are Laves-phase derivatives of renewed interest in permanent magnetism. Our DFT calculations predict magnetic moments, magnetizations and anisotropies, as well as formation energies. The results are analyzed across the 4d and 5d series, especially with respect to hybridization effects between 3d and 4d/5d bands.
The research program from 2010 to the end of the grant focused on understanding the factors important to the synthesis of single phase intermetallic nano-particles (NPs), their size, crystalline order, surface properties and electrochemical activity. The synthetic method developed is a co-reduction of mixtures of single metal precursors by strong, soluble reducing agents in a non-protic solvent, tetrahydrofuran (THF). With some exceptions, the particles obtained by room temperature reduction are random alloys that need to be annealed at modest temperatures (200 to 600 °C) in order to develop an ordered structure. To avoid significant particle size growth and agglomeration, the particles must be protected by surface coatings. We developed a novel method of coating the metal nanoparticles with KCl, a by-product of the reduction reaction if the proper reducing agents are employed. In that case, a composite product containing individual metal nanoparticles in a KCl matrix is obtained. The composite can be heated to at least 600 °C without significant agglomeration or growth in particle size. Washing the annealed product in the presence of catalyst supports in ethylene glycol removes the KCl and deposits the particles on the support. Six publications present the method and its application to producing and studying new catalyst/support combinations for fuel cell applications. Three publications concern the use of related methods to explore new lithium-sulfur battery concepts.
Rare-earth compounds based on the stoichiometry R5(Si x Ge 1-x ) 4 (R = rare-earth elements) exhibit many unusual features, including possessing R 5 (Si x Ge 1-x ) 3 thin plates which always precipitate from the matrix despite efforts to suppress their formation. In an effort to better understand the unique relationship between these two intermetallic alloy systems, the bulk microstructure of the compound Gd 5 Ge 3 was examined using scanning (SEM) and transmission electron microscopy (TEM) and optical microscopy. Surprisingly, SEM examination revealed a series of thin plates present in the Gd 5 Ge 3 matrix similar to what is seen in Gd 5 Ge 4 . TEM observation revealed that a role reversal had occurred, with the thin plates possessing the orthorhombic structure and composition of Gd 5 Ge 4 . The orientation relationship between Gd 5 Ge 4 thin plates and the Gd 5 Ge 3 matrix was determined to be Graphic the same relationship reported for Gd 5 Ge 3 plates precipitating from a Gd 5 Ge 4 matrix. However, by exchanging the respective roles of the phases as regards matrix vs. precipitate, the total number of precipitation variants seen can be increased from two to six. The persistence with which these two intermetallic systems co-exist is truly unique. However, understanding exactly the kinetic and thermodynamic conditions that lead to their unique relationship is hampered by the high formation temperatures at which the observed reaction occurs.
We report magnetically frustrated materials are considered as a promising unconventional members of caloric materials. Here, the magnetocaloric properties of the frustrated Pr 2 Co 0.86 Si 2.88 have been investigated and discussed with the aid of density functional theory (DFT) calculations. The material exhibits a magnetic entropy change (-ΔS M ) of 13.1 J/kg-K for ΔH = 70 kOe around low-temperature transition T L ~ 4 K associated with the antiferromagnetic coupling between localized Pr-4f and itinerant Co-3d moments. Despite the absence of any long-range magnetic order, the obtained - ΔS M is one of the highest among the known Pr-based good magnetocaloric materials at cryogenic temperature range. It also exhibits a relative cooling power (RCP) of ~ 201 J/kg and an adiabatic temperature change of 6.3 K around T L at 70 kOe. Moreover, the compound also exhibits a high mechanical efficiency and moderate electrical efficiency, being beneficial for possible technological applications.
Stringent physical requirements need to be met for the high-performing surface-electrode ion traps used in quantum computing and timekeeping. In particular, these traps must survive a high-temperature environment for vacuum chamber preparation and support high RF voltage on closely spaced electrodes. Due to the use of gold wire bonds on aluminum pads, intermetallic growth can lead to wire bond failure via breakage or high resistance, limiting the lifetime of a trap assembly to a single multiday bake at 200 ° C. Using traditional thick metal stacks to prevent intermetallic growth, however, can result in trap failure due to RF breakdown events. Through high-temperature experiments, we conclude that an ideal metal stack for ion traps is Ti/Pt/Au (20/100/250 nm), which allows for a cumulative bakeable time of roughly 86 days without compromising the trap voltage performance. This increase in the bakeable lifetime of ion traps will remove the need to discard otherwise functional ion traps when vacuum hardware is upgraded, which will greatly benefit ion trap experiments.
The flammability of 60-NITINOL (60 weight percentage Ni and 40 weight percentage Ti) in an oxygen-rich atmosphere is assessed. It is determined that 60-NITINOL burns readily in gaseous oxygen and would not be a good candidate for components exposed to oxygen-rich environments where there may be an ignition source. The results are the same whether the material is tested without heat treatment, after a solution treatment or after furnace annealing. These results provide guidance for materials selection of aerospace turbomachinery components.
Gold macht stabil: Na 13 Au 12 Ga 15 , ein natriumhaltiges thermodynamisch stabiles quasikristallines Material, wurde bei einer systematischen Studie des polaren Na-Au-Ga-Intermetallsystems entdeckt. Sein Elektron/Atom-Verhältnis von 1.75 ist für Bergman-Ikosaederphasen extrem klein, doch der substanzielle Au-Anteil sorgt für eine Hume-Rothery-Stabilisierung und neuartige polar-kovalente Na-Au-Wechselwirkungen.
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The synthesis of materials in high-pressure experiments has recently attracted increasing attention, especially since the discovery of record breaking superconducting temperatures in the sulfur–hydrogen and other hydrogen-rich systems. Commonly, the initial precursor in a high pressure experiment contains constituent elements that are known to form compounds at ambient conditions, however the discovery of high-pressure phases in systems immiscible under ambient conditions poses an additional materials design challenge. We performed an extensive multi component ab initio structural search in the immiscible Fe–Bi system at high pressure and report on the surprising discovery of two stable compounds at pressures above ≈36 GPa, FeBi 2 and FeBi 3 . According to our predictions, FeBi 2 is a metal at the border of magnetism with a conventional electron–phonon mediated superconducting transition temperature of T c = 1.3 K at 40 GPa.