Kamacite and taenite superstructures and a metastable tetragonal phase in iron meteorites.
Kamacite and taenite superstructures and metastable tetragonal phase in iron meteorite
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Strain tuning of vestigial three-state Potts nematicity in a correlated antiferromagnet
Electronic nematicity is a state of matter in which rotational symmetry is spontaneously broken and translational symmetry is preserved. In strongly correlated materials, nematicity often emerges from fluctuations of a multicomponent primary order, such as spin or charge density waves, and is termed vestigial nematicity. One widely studied example is Ising nematicity, which arises as a vestigial order of collinear antiferromagnetism in the tetragonal iron pnictide superconductors. Because nematic directors in crystals are restricted by the underlying crystal symmetry, recently identified quantum materials with three-fold rotational symmetry offer a new platform to investigate nematic order with three-state Potts character. Here, in this study, we demonstrate strain control of three-state Potts nematicity as a vestigial order of zigzag antiferromagnetism in FePSe 3 . Optical linear dichroism measurements reveal the nematic state and demonstrate the rotation of the nematic director by uniaxial strain. We show that the nature of the nematic phase transition can also be controlled by strain, inducing a smooth crossover transition between a Potts nematic transition and an Ising nematic flop transition. Elastocaloric measurements demonstrate the signatures of two coupled phase transitions, indicating that the vestigial nematic transition is separated from the antiferromagnetic transition. This establishes FePSe 3 as a system to explore three-state Potts vestigial nematicity.
Hwangbo, Kyle↗
Hydrostatic and Uniaxial Pressure Tuning of Iron-Based Superconductors: Insights into Superconductivity, Magnetism, Nematicity, and Collapsed Tetragonal Transitions
Iron-based superconductors are well-known for their intriguing phase diagrams, which manifest a complex interplay of electronic, magnetic and structural degrees of freedom. Among the phase transitions observed are superconducting, magnetic, and several types of structural transitions, including a tetragonal-to-orthorhombic and a collapsed-tetragonal transition. In particular, the widely-observed tetragonal-to-orthorhombic transition is believed to be a result of an electronic order that is coupled to the crystalline lattice and is, thus, referred to asnematic transition. Nematicity is therefore a prominent feature of these materials, which signals the importance of the coupling of electronic and lattice properties. Correspondingly, these systems are particularly susceptible to tuning via pressure (hydrostatic, uniaxial, or some combination). We review efforts to probe the phase diagrams of pressure-tuned iron-based superconductors, with a strong focus on our own recent insights into the phase diagrams of several members of this mate-rial class under hydrostatic pressure. These studies on FeSe, Ba(Fe 1-x Co x ) 2 As 2 , Ca(Fe 1-x Co x ) 2 As 2 and CaK(Fe 1-x Ni x ) 4 As 4 were, to a significant extent, made possible by advances of what measurements can be adapted to the use under differing pressure environments. We point out the potential impact of these tools for the study of the wider class of strongly correlated electron systems.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Discovery and Implications of Hidden Atomic-Scale Structure in a Metallic Meteorite
Not Available
36 MATERIALS SCIENCE↗
Nematic superconductivity in LiFeAs
The role of nematic order for the mechanism of high-temperature superconductivity is highly debated. In most iron-based superconductors (IBSs) the tetragonal symmetry is broken already in the normal state, resulting in orthorhombic lattice distortions, static stripe magnetic order, or both. Superconductivity then emerges, at least at weak doping, already from the state with broken C 4 rotational symmetry. One of the few stoichiometric IBSs, lithium iron arsenide superconducts below 18 K and does not display either structural or magnetic transition in the normal state. Here we demonstrate, using angle-resolved photoemission spectroscopy, that even the superconducting state in LiFeAs is also a nematic one. We observe spontaneous breaking of the rotational symmetry in the gap amplitude on all Fermi surfaces, as well as unidirectional distortion of the Fermi pockets. Remarkably, these deformations are hardly visible above superconducting T c . Our results demonstrate the realization of the phenomenon of superconductivity-induced nematicity in IBSs, emphasizing the intimate relation between them. Furthermore, we suggest a theoretical explanation based on the emergence of a secondary instability inside the superconducting state, which leads to the nematic order and s–d mixing in the gap function.
36 MATERIALS SCIENCE↗
Fuel-cladding chemical interaction of a prototype annular U-10Zr fuel with Fe-12Cr ferritic/martensitic HT-9 cladding
As an alternative fuel form, the annular metallic fuel design eliminates the liquid sodium bond between the fuel and the cladding, providing back-end fuel cycle and other benefits. The fuel-cladding chemical interaction (FCCI) of annular fuel also presents new features. In this work, state-of-the-art electron microscopy and spectroscopy techniques were used to study the FCCI of a prototype annular U-10wt%Zr (U-10Zr) fuel with ferritic/martensitic HT-9 cladding irradiated to 3.3% fission per initial heavy atom. Compared with sodium-bonded solid fuels, negligible amounts of lanthanides were found in the FCCI layer in the investigated helium-bonded annular fuel. Instead, most lanthanides were retained in the newly formed UZr 2 phase in the fuel center region. The interdiffusion of iron and uranium resulted in tetragonal ( U ,Zr) 6 Fe phase (space group I4/mcm) and cubic ( U ,Zr)( Fe ,Cr) 2 phase (space group Fd 3 ¯ m). The ( U ,Zr)( Fe ,Cr) 2 phase contains a high density of voids and intergranular uranium monocarbides of NaCl-type crystal structure (space group Fm 3 ¯ m). At the interdiffusion zone and inner cladding interface, a porous lamellar structure composed of alternating Cr-rich layers and U-rich layers was observed. Next to the lamellar region, the unexpected phase transformation from body-centered cubic ferrite (α-Fe) to tetragonal binary Fe-Cr σ phase (space group P4 2 /mnm) occurred, and tetragonal Fe-Cr-U-Si phase (space group I4/mmm) was identified. Due to the diffusion of carbon into the interdiffusion zone, carbon depletion inside the HT-9 led to the disappearance of the martensite lath structure, and intergranular U-rich carbides formed as a result of the diffusion of uranium into the cladding. These detailed new findings reveal the unique features of the FCCI behavior of annular U-Zr fuels, which could be a promising alternative fuel form for high burnup fast reactor applications.
11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
Orbital selective spin waves in detwinned NaFeAs
The existence of orbital-dependent electronic correlations has been recognized as an essential ingredient to describe the physics of iron-based superconductors. NaFeAs, a parent compound of iron-based superconductors, exhibits a tetragonal-to-orthorhombic lattice distortion below T s ≈ 60 K, forming an electronic nematic phase with two 90° rotated (twinned) domains, and orders antiferromagnetically below T N ≈ 42 K. We use inelastic neutron scattering to study spin waves in uniaxial pressure-detwinned NaFeAs. By comparing the data with combined density functional theory and dynamical mean-field theory calculations, we conclude that spin waves up to an energy scale of E crossover ≈ 100 meV are dominated by d yz -d yz intraorbital scattering processes, which have the twofold (C 2 ) rotational symmetry of the underlying lattice. On the other hand, the spin wave excitations above E crossover , which have approximately fourfold (C 4 ) rotational symmetry, arise from the d xy -d xy intraorbital scattering that controls the overall magnetic bandwidth in this material. In addition, we find that the low-energy (E ≈ 6 meV) spin excitations change from approximate C 4 to C 2 rotational symmetry below a temperature T* (>T s ), while spin excitations at energies above E crossover have approximate C 4 rotational symmetry and are weakly temperature dependent. Here, these results are consistent with angle-resolved photoemission spectroscopy measurements, where the presence of a uniaxial strain necessary to detwin NaFeAs also raises the onset temperature T* of observable orbital-dependent band splitting to above T s , thus supporting the notion of orbital selective spin waves in the nematic phase of iron-based superconductors.
36 MATERIALS SCIENCE↗
Quasiclassical Theory of C4-Symmetric Magnetic Order in Disordered Multiband Metals
Recent experimental studies performed in the normal state of iron-based superconductors have discovered the existence of the C 4 -symmetric (tetragonal) itinerant magnetic state. This state can be described as a spin density wave with two distinct magnetic vectors Q → 1 and Q → 2 . Given an itinerant nature of magnetism in iron-pnictides, we develop a quasiclassical theory of tetragonal magnetic order in disordered three-band metal with anisotropic band structure. Within our model we find that the C 4 -symmetric magnetism competes with the C 2 -symmetric state with a single Q → magnetic structure vector. Our main results is that disorder promotes tetragonal magnetic state which is in agreement with earlier theoretical studies.
74.45.c, 74.50. r, 74.20.R↗
Multi-task graph neural networks for simultaneous prediction of global and atomic properties in ferromagnetic systems *
Abstract We introduce a multi-tasking graph convolutional neural network, HydraGNN, to simultaneously predict both global and atomic physical properties and demonstrate with ferromagnetic materials. We train HydraGNN on an open-source ab initio density functional theory (DFT) dataset for iron-platinum with a fixed body centered tetragonal lattice structure and fixed volume to simultaneously predict the mixing enthalpy (a global feature of the system), the atomic charge transfer, and the atomic magnetic moment across configurations that span the entire compositional range. By taking advantage of underlying physical correlations between material properties, multi-task learning (MTL) with HydraGNN provides effective training even with modest amounts of data. Moreover, this is achieved with just one architecture instead of three, as required by single-task learning (STL). The first convolutional layers of the HydraGNN architecture are shared by all learning tasks and extract features common to all material properties. The following layers discriminate the features of the different properties, the results of which are fed to the separate heads of the final layer to produce predictions. Numerical results show that HydraGNN effectively captures the relation between the configurational entropy and the material properties over the entire compositional range. Overall, the accuracy of simultaneous MTL predictions is comparable to the accuracy of the STL predictions. In addition, the computational cost of training HydraGNN for MTL is much lower than the original DFT calculations and also lower than training separate STL models for each property.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Nonlocal correlations in iron pnictides and chalcogenides
Deviations of low-energy electronic structurse of iron-based superconductors from density-functional-theory predictions have been parametrized in terms of band- and orbital-dependent mass renormalizations and energy shifts. The former have typically been described in terms of a local self-energy within the framework of dynamical mean field theory, while the latter appears to require nonlocal effects due to interband scattering. By calculating the renormalized band structure in both random phase approximation (RPA) and the two-particle self-consistent approximation (TPSC), we show that correlations in pnictide systems like LaFeAsO and LiFeAs can be described rather well by a nonlocal self-energy. In particular, Fermi pocket shrinkage as seen in experiments occurs due to repulsive interband finite-energy scattering. For the canonical iron chalcogenide system FeSe in its bulk tetragonal phase, the situation is, however, more complex since even including momentum-dependent band renormalizations cannot explain experimental findings. We propose that the nearest-neighbor Coulomb interaction may play an important role in band-structure renormalization in FeSe. Finally, we further compare our evaluations of nonlocal quasiparticle scattering lifetime within RPA and TPSC with experimental data for LiFeAs.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Materials Data on PmCl2 by Materials Project
PmCl2 is zeta iron carbide structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Pm is bonded to six equivalent Cl atoms to form a mixture of edge and corner-sharing PmCl6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are two shorter (2.82 Å) and four longer (2.84 Å) Pm–Cl bond lengths. Cl is bonded in a 3-coordinate geometry to three equivalent Pm atoms.
36 MATERIALS SCIENCE↗
Materials Data on HoCl2 by Materials Project
HoCl2 is zeta iron carbide structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ho is bonded to six equivalent Cl atoms to form a mixture of corner and edge-sharing HoCl6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are two shorter (2.73 Å) and four longer (2.75 Å) Ho–Cl bond lengths. Cl is bonded in a 3-coordinate geometry to three equivalent Ho atoms.
36 MATERIALS SCIENCE↗
Materials Data on YBr2 by Materials Project
YBr2 is zeta iron carbide structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Y is bonded to six equivalent Br atoms to form a mixture of corner and edge-sharing YBr6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are four shorter (2.90 Å) and two longer (2.92 Å) Y–Br bond lengths. Br is bonded in a 3-coordinate geometry to three equivalent Y atoms.
36 MATERIALS SCIENCE↗
Materials Data on SmCl2 by Materials Project
SmCl2 is zeta iron carbide structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Sm2+ is bonded to six equivalent Cl1- atoms to form a mixture of edge and corner-sharing SmCl6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are two shorter (2.80 Å) and four longer (2.82 Å) Sm–Cl bond lengths. Cl1- is bonded in a 3-coordinate geometry to three equivalent Sm2+ atoms.
36 MATERIALS SCIENCE↗
Materials Data on CrBr2 by Materials Project
CrBr2 is zeta iron carbide structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Cr2+ is bonded to six equivalent Br1- atoms to form a mixture of corner and edge-sharing CrBr6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are four shorter (2.55 Å) and two longer (3.03 Å) Cr–Br bond lengths. Br1- is bonded in a 3-coordinate geometry to three equivalent Cr2+ atoms.
36 MATERIALS SCIENCE↗
Materials Data on Ca2Zn by Materials Project
Ca2Zn is zeta iron carbide structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ca is bonded in a 3-coordinate geometry to three equivalent Zn atoms. There are one shorter (2.98 Å) and two longer (3.03 Å) Ca–Zn bond lengths. Zn is bonded to six equivalent Ca atoms to form a mixture of edge and corner-sharing ZnCa6 octahedra. The corner-sharing octahedral tilt angles are 41°.
36 MATERIALS SCIENCE↗
Electronic and Magnetic Anisotropies in FeSe Family of Iron-Based Superconductors
Most parent compounds of iron-based superconductors (FeSCs) exhibit a tetragonal-to-orthorhombic lattice distortion below T s associated with an electronic nematic phase that breaks the four-fold (C 4 ) rotational symmetry of the underlying lattice, and then forms collinear antiferromagnetic (AF) order below T N (T N ≤ T s ). Optimal superconductivity emerges upon suppression of the nematic and AF phases. FeSe, which also exhibits a nematic phase transition below T s but becomes superconducting in the nematic phase without AF order, provides a unique platform to study the interplay amongst the nematic phase and superconductivity. In this review, we focus on the experiments done on uniaxial pressure detwinned single crystals of FeSe compared to other FeSCs and highlight the importance of understanding the electronic and magnetic anisotropy in elucidating the nature of unconventional superconductivity.
36 MATERIALS SCIENCE↗
Iron-rich permanent magnet
The disclosure is directed to an iron-nitride material having a polycrystalline microstructure including a plurality of elongated crystallographic grains with grain boundaries, the iron-nitride material including at least one of an α″-Fe16N2 phase and a body-center-tetragonal (bct) phase comprising Fe and N. The disclosure is also directed a method producing an iron-nitride material. The method includes some combinations of preparing a raw material comprising iron, carrying out a microstructure build-up by annealing the prepared raw material at an elevated temperature and subsequently quenching the prepared raw material to produce a microstructure build-up material, annealing the microstructure build-up material, reducing the microstructure build-up material in a hydrogen environment, nitriding the reduced material to produce a nitrided material and subsequently quenching the nitrided material to a martensitic transformation temperature, stress annealing the nitrided material, and magnetic field annealing the stress-annealed material.
Wang, Jian-Ping↗