The Superconductivity in Fe-Based Family of Superconductors and Its Electronic Structure Analysis in Presence of Dopants Rh and Pd

The discovered in 2008 Fe-based superconductors (SC) are a paramagnetic semimetal at ambient temperature and in some cases they become superconductor upon doping. In spite of so many years since its discovery it is still not known the mechanism that leads to superconductivity. The electronic structure study is used for determining key features of the SC mechanism in these materials. The calculations were performed using the modern suite of programs MOLPRO 2021. We performed quantum calculations of a cluster embedded in a background charge distribution that represents the infinite crystal. The Natural Population Analysis was used for determining the charge and spin distribution in the studied materials. As follows from our results, the possible mechanism for superconductivity corresponds to the RVB theory proposed by Anderson for high Tc superconductivity in cuprates.

Evolution of Superconducting-Transition Temperature with Superfluid Density and Conductivity in Pressurized Cuprate Superconductors

What factors fundamentally determine the value of superconducting transition temperature Tc in high temperature superconductors has been the subject of intense debate.Following the establishment of an empirical law known as Homes'law,there is a growing consensus in the community that the Tc value of the cuprate superconductors is closely linked to the superfluid density(ρ_(s))of its ground state and the conductivity(σ)of its normal state.However,all the data supporting this empirical law(ρ_(s)=AσT_(c))have been obtained from the ambientpressure superconductors.In this study,we present the first high-pressure results about the connection of the quantities of ρ_(s) and σ with T_(c),through the studies on the Bi_(1.74)Pb_(0.38)Sr_(1.88)CuO_(6+δ)and Bi_(2)Sr_(2)CaCu_(2)O_(8+δ),in which the value of their high-pressure resistivity(ρ=1/σ)is achieved by adopting our newly established method,while the quantity ofρs is extracted using Homes'law.We highlight that the Tc values are strongly linked to the joint response factors of magnetic field and electric field,i.e.,ρ_(s) and σ,respectively,implying that the physics determining T_(c) is governed by the intrinsic electromagnetic fields of the system.

Design of high-temperature superconductors at moderate pressures by alloying AlH3 or GaH3

Since the discovery of hydride superconductors,a significant challenge has been to reduce the pressure required for their stabilization.In this context,we propose that alloying could be an effective strategy to achieve this.We focus on a series of alloyed hydrides with the AMH_(6)composition,which can be made via alloying A15 AH_(3)(A=Al or Ga)with M(M=a group IIIB or IVB metal),and study their behavior under pressure.Seven of them are predicted to maintain the A15-type structure,similar to AH_(3)under pressure,providing a platform for studying the effects of alloying on the stability and superconductivity of AH_(3).Among these,the A15-type phases of AlZrH_(6)and AlHfH_(6)are found to be thermodynamically stable in the pressure ranges of 40–150 and 30–181 GPa,respectively.Furthermore,they remain dynamically stable at even lower pressures,as low as 13 GPa for AlZrH_(6)and 6 GPa for AlHfH_(6).These pressures are significantly lower than that required for stabilizing A15 AlH3.Additionally,the introduction of Zr or Hf increases the electronic density of states at the Fermi level compared with AlH3.This enhancement leads to higher critical temperatures(Tc)of 75 and 76 K for AlZrH_(6)and AlHfH_(6)at 20 and 10 GPa,respectively.In the case of GaMH_(6)alloys,where M represents Sc,Ti,Zr,or Hf,these metals reinforce the stability of the A15-type structure and reduce the lowest thermodynamically stable pressure for GaH_(3) from 160 GPa to 116,95,80,and 85 GPa,respectively.Particularly noteworthy are the A15-type GaMH_(6)alloys,which remain dynamically stable at low pressures of 97,28,5,and 6 GPa,simultaneously exhibiting high Tc of 88,39,70,and 49 K at 100,35,10,and 10 GPa,respectively.Overall,these findings enrich the family of A15-type superconductors and provide insights for the future exploration of high-temperature hydride superconductors that can be stabilized at lower pressures.

Achieving a superior Na storage performance of Fe-based Prussian blue cathode by coating perylene tetracarboxylic dianhydride amine

Fe-based Prussian blue(Fe-PB)cathode material shows great application potential in sodium(Na)-ion batteries due to its high theoretical capacity,long cycle life,low cost,and simple preparation process.However,the crystalline water and vacancies of Fe-PB lattice,the low electrical conductivity,and the dissolution of metal ions lead to limited capacity and poor cycling stability.In this work,a perylene tetracarboxylic dianhydride amine(PTCDA)coating layer is successfully fabricated on the surface of Fe-PB by a liquid-phase method.The aminated PTCDA(PTCA)coating not only increases the specific surface area and electronic conductivity but also effectively reduces the crystalline water and vacancies,which avoids the erosion of Fe-PB by electrolyte.Consequently,the PTCA layer reduces the charge transfer resistance,enhances the Na-ion diffusion coefficient,and improves the structure stability.The PTCA-coated Fe-PB exhibits superior Na storage performance with a first discharge capacity of 145.2 mAh g^(−1) at 100 mA g^(−1).Long cycling tests exhibit minimal capacity decay of 0.027%per cycle over 1000 cycles at 1 A g^(−1).Therefore,this PTCA coating strategy has shown promising competence in enhancing the electrochemical performance of Fe-PB,which can potentially serve as a universal electrode coating strategy for Na-ion batteries.

Discovery of Majorana Bound State in Fe-based Superconductor

In 1937, Italian theoretical physicist Ettore Majorana published a paper, in which he made a brilliant discovery by decomposing Dirac equation into the real and imaginary parts. That is the famous equation describing the motion of a Majorana fermion whose antiparticle is itself.

Prediction of novel layered indium halide superconductors

We design two new layered indium halide compounds LaOInF_(2)and LaOInCl_(2)by means of first-principles calculations and evolutionary crystal structure prediction.We find both compounds crystallize in a tetragonal structure with P4/nmm space group and have indirect band gaps of 2.58 eV and 3.21 eV,respectively.By substituting O with F,both of them become metallic and superconducting at low temperature.The F-doping leads to strong electron-phonon coupling in the low-energy acoustic phonon modes which is mainly responsible for the induced superconductivity.The total electron-phonon coupling strength are 1.86 and 1.48,while the superconducting transition temperature(T_(c))are about 7.2 K and 6.5 K with 10%and 5%F doping for LaOInF_(2)and LaOInCl_(2),respectively.

Topological superconductors with spin-triplet pairings and Majorana Fermi arcs

We construct a three-dimensional topological superconductor Bogoliubov–de Gennes(BdG)Hamiltonian with the normal state being a three-dimensional topological insulator.By introducing inter-orbital spin-triplet pairings term△3,there are topological Majorana nodes in the bulk and they are connected by Majorana Fermi arcs on the surface,similar to the case of Weyl semimetal.Furthermore,by adding an inversion-breaking term to the normal state,momentum-independent pairing terms with different parities can coexist in the Bd G Hamiltonian,which creates more Majorana modes similar to Andreev bound states and a richer phase diagram.

The Influence of Electron Transfer on Tc in Superconductors

Increase of Tc in Al1−x(SiO2)x cermets with increasing x is caused by electron transfer from the Al grains to the SiO2 phase occupying surface states, expressed by Tc/Tc,max=1−γ⋅n2(*), where n is the electron density in the Al phase and γa characteristic parameter. Decrease of Tc in Pb-Cu-sandwiches is attributed to the electron transfer from the Cu film to the Pb film. γand Tc,maxin equation (*) stands for the influence of the electron-phonon interaction and n2for the influence of the electron-electron Coulomb repulsion on Tc. The result that equation (*) holds for both hole-doped cuprate high-temperature superconductivity (HTSC) and Al1−x(SiO2)x cermets is an important indication that common mechanisms underlie HTSC and classical superconductors. The difference between the two is that in HTSC, electron transfer occurs between different electronic bands, but in Al1−x(SiO2)x cermets between different phases.

High Harmonic Spectroscopy Retrieves Electronic Structure of High-pressure Superconductors

High pressure has revealed surprising physics and creates novel states in condensed matter.Exciting examples include near-roomtemperature superconductivity(T_(c)>200 K)in highlypressured hydrides such as H_(3)S and LaH_(10).

Electronic Structure Investigation of 12442 Iron-Based Superconductors Based on Block-Layer Model

Superconducting transition temperature(Tc),as a crucial parameter,exploring its relationship with various macroscopic and microscopic factors helps to understand the mechanism of high-temperature superconductivity from multiple perspectives,aiding in a multidimensional comprehension of high-temperature superconductivity mechanisms.Drawing inspiration from the block-layer structure models of cuprate superconductors,we computationally investigated the interlayer interaction energies in the 12442-type iron-based superconducting materials AkCa_(2)Fe_(4)As_(4)F_(2)(Ak=K,Rb,Cs)systems based on the block-layer model and explored their relationship with Tc.We observed that an increase in interlayer combinative energy leads to a decrease in Tc,while conversely,a decrease in interlayer combination energy results in an increase in Tc.Further,we found that the contribution of the Fe 3d band structure,especially the 3dz2 orbital,to charge transfer is significant.

Microstructure and tribological properties of laser cladding Fe-based coating on pure Ti substrate

Fe-based coating was produced on pure Ti substrate by the laser cladding technology. The composition and microstructure of the fabricated coating were analyzed by scanning electron microscopy （SEM）, X-ray diffraction （XRD） and transmission electron microscopy （TEM） technique. The tribological properties were tested through sliding against AISI52100 steel ball at different normal loads and sliding speeds. Besides, the morphologies of the worn surfaces and wear debris were analyzed by scanning electron microscopy （SEM） and three dimensional （3D） non-contact surface mapping. The results show that the prepared Fe-based coating has a high hardness of about 860 HV0.2 and exhibits an average wear rate of （0.70-2.32）×10-6 mm3/（N-m）, showing that the Fe-based coating can greatly improve the wear resistance of pure Ti substrate. The wear mechanism of the coating involves moderate adhesive and abrasive wear.

Effects of zinc on Fe-based catalysts during the synthesis of light olefins from the Fischer-Tropsch process

Fe‐based catalysts for the production of light olefins via the Fischer‐Tropsch synthesis were modi‐fied by adding a Zn promoter using both microwave‐hydrothermal and impregnation methods. The physicochemical properties of the resulting catalysts were determined by scanning electron mi‐croscopy, the Brunauer‐Emmett‐Teller method, X‐ray diffraction, H2 temperature‐programed re‐duction and X‐ray photoelectron spectroscopy. The results demonstrate that the addition of a Zn promoter improves both the light olefin selectivity over the catalyst and the catalyst stability. The catalysts prepared via the impregnation method, which contain greater quantities of surface ZnO, exhibit severe carbon deposition following activity trials. In contrast, those materials synthesized using the microwave‐hydrothermal approach show improved dispersion of Zn and Fe phases and decreased carbon deposition, and so exhibit better CO conversion and stability.

Fabrication, tribological and corrosion behaviors of detonation gun sprayed Fe-based metallic glass coating

A metallic glass coating with the composition of Fe51.33Cr14.9Mo25.67Y3.4C3.44B1.26 （mole fraction, %） on the Q235 stainless steel was developed by the detonation gun （D-gun） spraying process. The microstructure and the phase aggregate were analyzed by scanning electron microscopy and X-ray diffractometry, respectively. Microhardness, wear resistance and corrosion behavior were assessed using a Vickers microhardness tester, a ball-on-disk wear testing machine and the electrochemical measurement method, respectively. Microstructural studies show that the coatings possess a densely layered structure with the porosity less than 2.1%. The tribological behavior of the coatings examined under dry conditions shows that their relative wear resistance is five times higher than that of the substrate material. Both adhesive wear and abrasive wear contribute to the friction, but the former is the dominant wear mechanism of the metallic glass coatings. The coatings exhibit low passive current density and extremely wide passive region in 3.5% NaCl solution, thus indicating excellent corrosion resistance.

Corrosion resistance of Fe-based amorphous metallic matrix coating fabricated by HVOF thermal spraying

The Fe-based amorphous metallic matrix coating （Fe-AMMC） was fabricated with the powder mixtures of Fe-based metallic glass synthesized with industrial raw materials, NiCr alloy and WC particle by high velocity oxy-fuel （HVOF） spraying. The corrosion resistance of Fe-AMMC was investigated by potentiodynamic polarization tests in 1 mol/L HCl, NaCl, H2SO4 and NaOH solutions, respectively. The surface morphologies corroded were observed by SEM. The results indicate that Fe-AMMC exhibits excellent corrosion resistance, higher corrosion resistance than 304L stainless steel in the chloride solutions. The low corrosion current density and passive current density of Fe-AMMC with a wide spontaneous passivation region are about 132.0μA/cm2 and 9.0 mA/cm2 in HCl solution, and about 2.5 μA/cm2 and 2.3 mA/cm2 in NaCl solution. The excellent corrosion resistance demonstrates that Fe-based amorphous metallic matrix powder is a viable engineering material in practical anti-corrosion and anti-wear coating applications.

Effect of casting vacuum on thermodynamic and corrosion properties of Fe-based glassy alloy

The effect of casting vacuum on thermodynamic and corrosion properties of Fe61Co7Zr8Mo5W2B17 in shape of cylinder of 3 mm in diameter and ribbon of 20?40μm in thickness and 2?3 mm in width were investigated with X-ray diffraction (XRD), differential scanning calorimetry (DSC), dilatometer (DIL), scanning electron microscopy (SEM) and electrochemical station. It is found that high casting vacuum can improve the glass forming ability (GFA), the contraction degree during heating, and the pitting resistance of the glassy alloy, which can be ascribed to the fact that the dissolution of tungsten in the melt is improved under the high casting vacuum.

Quantum Mechanical Calculations of High-T_cFe-Superconductors

In introduction we presented a short historical survey of the discovery of superconductivity (SC) up to the Fe-based materials that are not superconducting in a pure state. For this type of material, the transition to SC state occurs in presence of different dopants. Recently in the Fe-based materials at high pressures, the SC was obtained at room critical temperature. In this paper, we present the results of calculations of the isolated cluster representing infinitum crystal with Rh and Pd as dopants. All calculations are performed with the suite of programs Gaussian 16. The obtained results are compared with our previous results obtained for embedded cluster using Gaussian 09. In the case of embedded cluster our methodology of the Embedded Cluster Method at the MP2 electron correlation level was applied. In the NBO population analysis two main features are revealed: the independence of charge density transfer from the spin density transfer and, the presence of orbitals with electron density but without spin density. This is similar to the Anderson’s spinless holon and confirms our conclusions in previous publications that the possible mechanism for superconductivity can be the RVB mechanism proposed by Anderson for high Tc superconductivity in cuprates.

Exploration of iron-chalcogenide superconductors

Iron-chalcogenide compounds with FeSe（Te, S） layers did not attract much attention until the discovery of high-Tc superconductivity （SC） in the iron-pnictide compounds at the begining of 2008. Compared with FeAs-based superconductors, iron-chalcogenide superconductors have aroused enormous enthusiasm to study the relationship between SC and magnetisms with several distinct features, such as different antiferromagnetic ground states with relatively large moments in the parents, indicating possibly different superconducting mechanisms, the existence of the excess Fe atoms or Fe vacancies in the crystal lattice. Another reason is that the large single crystals are easily grown for the iron-chalcogenide compounds. This review will focus on our exploration for the iron-chalcogenide superconductors and discussion on several issues, including the crystal structure, magnetic properties, superconductivity, and phase separation. Some of them reach a consensus but some important questions still remain to be answered.

Microstructure and structural phase transitions in iron-based superconductors

Crystal structures and microstructural features, such as structural phase transitions, defect structures, and chemical and structural inhomogeneities, are known to have profound effects on the physical properties of superconducting materials. Recently, many studies on the structural properties of Fe-based high-Tc superconductors have been published. This review article will mainly focus on the typical microstructural features in samples that have been well characterized by physical measurements. （i） Certain common structural features are discussed, in particular, the crystal structural features for different superconducting families, the local structural distortions in the Fe2Pn2 （Pn = P, As, Sb） or FeeCh2 （Ch = S, Se, Te） blocks, and the structural transformations in the 122 system. （ii） In FeTe（Se） （11 family）, the superconductivity, chemical and structural inhomogeneities are investigated and discussed in correlation with superconductivity. （iii） In the Ko.sFe1.6＋xSe2 system, we focus on the typical compounds with emphasis on the Fe-vacancy order and phase separations. The microstructural features in other superconducting materials are also briefly discussed.

Surface hardening of Fe-based alloy powders by Nd:YAG laser cladding followed by electrospark deposition with WC-Co cemented carbide

This paper presents the results of a study concerned with the surface hardening of Fe-based alloys and WC-8Co cemented carbide by inte- grating laser cladding and the electrospark deposition processes. Specimens of low carbon steel were processed firstly by laser cladding with Fe-based alloy powders and then by electrospark deposition with WC-SCo cemented carbide. It is shown that, for these two treatments, the electrospark coating possesses finer microstructure than the laser coating, and the thickness and surface hardness of the electrospark coating can be substantially increased.

Formation and corrosion behavior of Fe-based amorphous metallic coatings prepared by detonation gun spraying

Amorphous metallic coatings with a composition of Fe48Cr15Mo14C15B6Y2 were prepared by detonation gun spraying process. Microstructural studies show that the coatings present a densely layered structure typical of thermally sprayed deposits with the porosity below 2%. Both crystallization and oxidation occurred obviously during spraying process, so that the amorphous fraction of the coatings decreased to 54% compared with fully amorphous alloy ribbons of the same component. Corrosion behavior of the amorphous coatings was investigated by electrochemical measurement. The results show that the coatings exhibit extremely wide passive region and low passive current density in 3.5% NaCl (mass fraction) and 1 mol/L HCl solutions, which illustrates excellent ability to resist localized corrosion.