Electrical and thermal transport properties of disordered materials have long been of both theoretical interest and engineering importance. As a new class of materials with an intrinsic compositional disorder, high/medium-entropy alloys (HEAs/MEAs) are being immensely studied mainly for their excellent mechanical properties. By contrast, electrical and thermal transport properties of HEAs/MEAs are less well studied. Here we investigate these two properties of silicon (Si)-germanium (Ge)-tin (Sn) MEAs, where we keep the same content of Si and Ge while increasing the content of Sn from 0 to 1/3 to tune the configurational entropy and thus the degree of compositional disorder. We predict all SiyGeySnx MEAs to be semiconductors with a wide range of bandgaps from near-infrared (0.28 eV) to visible (1.11 eV) in the light spectrum. We find that the bandgaps and effective carrier masses decrease with increasing Sn content. As a result, increasing the compositional disorder in SiyGeySnx MEAs enhances their electrical conductivity. For the thermal transport properties of SiyGeySnx MEAs, our molecular dynamics simulations show an opposite trend in the thermal conductivity of these MEAs at room temperature, which decreases with increasing compositional disorder, owing to enhanced Anderson localization and strong phonon-phonon anharmonic interactions. The enhanced electrical conductivity and weakened thermal conductivity make SiyGeySnx MEAs with high Sn content promising functional materials for thermoelectric applications. Our work demonstrates that HEAs/MEAs not only represent a new class of structural alloys but also a novel category of functional alloys with unique electrical and thermal transport properties.
Tuning the opto-electronic properties through alloying is essential for semiconductor technology. Currently, mostly isovalent and isostructural alloys are used (e.g., group-IV and III-V), but a vast and unexplored space of novel functional materials is conceivable when considering more complex alloys by mixing aliovalent and heterostructural constituents. The real challenge lies in the quantitative property prediction for such complex alloys to guide their experimental exploration. We developed an approach to predict compositional dependence of both band-structure and electrical properties fro…
The direct control of carriers spin by electric field under room temperature is one of the most important challenges in the field of spintronics. For this purpose, we here propose a quaternary Heusler alloy FeVTiSi. Based on first principles calculations, FeVTiSi alloy is found to be an intrinsic bipolar magnetic semiconductor in which the valence band and conduction band approach the Fermi level through opposite spin channels. Thus FeVTiSi alloy can conduct completely spin-polarized currents with tunable spin-polarization direction simply by applying a gate voltage. Furthermore, by Monte Carl…
It is generally observed that electrical transport properties of simple liquid metal based alloys can be explained well in terms of Faber-Ziman theory, 2kF scattering model and finite mean free path approach. However, these approaches give poor description for materials, which show departure from nearly free electron (NFE) model. Taking Pb-Li as a test case of a system showing departure from NFE (which also exhibit compound formation tendency and disparate mass system), a new technique is proposed to compute electrical transport properties using model potential formalism coupled with t-matrix …
In this paper, electrical properties of BaTiO3 nano crystals have been studied, Barium Titanate Nano Crystals are made by mechanical alloying method in a ball mill of SPEX 8000. In order to find Curie temperature, dielectric constant variation via temperature and hysteresis loops are investigated. Our results show that, there is a relationship between the time of milling and the curie temperature .this means with increasing milling time, grain size will decrease, consequently the curie temperature will decrease. In addition, with increasing temperature up to the Curie temperature, the hysteres…
Electrical resistivity evolution during precipitation in Al-Sc alloys is modeled using cluster dynamics. This mesoscopic modeling has already been shown to correctly predict the time evolution of the precipitate size distribution. In this work, we show that it leads too to resistivity predictions in quantitative agreement with experimental data. We only assume that all clusters contribute to the resistivity and that each cluster contribution is proportional to its area. One interesting result is that the resistivity excess observed during coarsening mainly arises from large clusters and not re…
We report results on electronic transport properties of liquid Fe-S alloys at conditions of planetary cores, computed by first-principle techniques in the Kubo-Greenwood formalism. We describe a combined effect of resistivity saturation due to temperature, compression, and chemistry by comparing the electron mean free path from the Drude response of optical conductivity to the mean interatomic distance. At high compression and high sulfur concentration the Ioffe-Regel condition is satisfied, and the temperature coefficient of resistivity changes sign from positive to negative. We show that thi…
The results of electrical resistivity, heat capacity and magnetic susceptibility behavior of new class of alloys, Ce_{2-x}La_{x}CoSi_{3}, are reported. The x= 0.0 alloy is mixed valent and La substitution for Ce (x= 0.25) induces linear temperature dependence of resistivity at low temperatures, an observation of relevance to the topic of non-Fermi liquid behavior. The modifications of Kondo effect for all the alloys are also presented.
Science-driven design of future thermoelectric materials requires a deep understanding of the fundamental relationships between microstructure and transport properties. Grain boundaries in polycrystalline materials influence the thermoelectric performance through the scattering of phonons or the trapping of electrons due to space-charge effects. Yet, the current lack of careful investigations on grain boundary-associated features hinders further optimization of properties. Here, we study n-type NbCo1-xPtxSn half-Heusler alloys, which were synthesized by ball milling and spark plasma sintering …
Within the Kubo-Greenwood formalism we use the fully relativistic, spin-polarized, screened Korringa-Kohn-Rostoker method together with the coherent-potential approximation for layered systems to calculate the resistivity for the permalloy series Ni$_{c}$Fe$_{1-c}$. We are able to reproduce the variation of the resistivity across the entire series; notably the discontinuous behavior in the vicinity of the structural phase transition from bcc to fcc. The absolute values for the resistivity are within a factor of two of the experimental data. Also the giant magnetoresistance of a series of perma…
The electrical resistivity and the anisotropic magnetoresistance (AMR) was investigated for Ni Co alloys at and below room temperature. The Ni Co alloy layers having a thickness of about 2 um were prepared by electrodeposition on Si wafers with evaporated Cr and Cu underlayers. The alloy composition was varied in the whole concentration range by varying the ratio of Ni sulfate and Co sulfate in the electrolyte. The Ni Co alloy deposits were investigated first in the as deposited state on the substrates and then, by mechanically stripping them from the substrates, as self supporting layers both…
We report the magnetic properties, electrical resistivity, and Vickers microhardness of as-cast and annealed high-entropy alloys (HEAs) FeCoNiPd and FeCoNiPt with the face-centered cubic structure. The heat treatment at 800 $^{\circ}$C does not largely affect the physical properties in each HEA. The values of the Curie temperature and the saturation moment at 50 K are 955 K and 1.458 $μ_\mathrm{B}$/f.u. for the annealed FeCoNiPd, and 851 K and 1.456 $μ_\mathrm{B}$/f.u. for the annealed FeCoNiPt, respectively. Each HEA is a soft ferromagnet and shows metallic resistivity. The electronic structu…
Recent observations have shown that at a certain composition of solid solutions AgCl$_x$Br$_{1-x}$, AgCl-CdCl$_2$, AgBr-CdBr$_2$, of ionic crystals, the electrical conductivity exhibits a value appreciably larger than that of the end constituents. Here, we investigate the electrical conductivity $σ$ of LiH$_x$D$_{1-x}$ solid solutions -which are of prominent importance in fuel hydrogen storage applications- and find that in the whole composition range no maximum is likely to occur in the $σ$ versus x dependence.
We present the studies of structural, electrical, and magnetic properties of bulk Cd$_{1\textrm{-}x}$Mn$_{x}$GeAs$_{2}$ crystals with low Mn content, $x$, varying from 0 to 0.037. The studied samples have excellent crystallographic quality indicated by the presence of diffraction patterns never before observed experimentally for this compound. The electrical transport in our samples is dominated by thermal activation of conducting holes from the impurity states to the valence band with activation energy of about 200$\;$meV. The defect states acting as ionic scattering centers with concentratio…
Cu${}_{50-x}$Zr${}_{x}$ (x = 50, 54, 60 and 66.6) polycrystalline alloys were prepared by arc-melting. The crystal structure of the ingots has been examined by X-ray diffraction. Non-equilibrium martensitic phases with monoclinic structure were detected in all the alloys except Cu${}_{33.4}$Zr${}_{66.6}$. Temperature dependencies of electrical resistivity in the temperature range of T = 4 - 300 K have been measured as well as room temperature values of Hall coefficients and thermal conductivity. Electrical resistivity demonstrates anomalous behavior. At the temperatures lower than 20 K, their …
In this work we study numerically the influence of a homogeneous electrical field on the fluid and heat transfer phenomena at macroscale and mesoscale during unidirectional solidification of a binary metal alloy. The numerical results showed that a pulse electric discharging applied perpendicularly to the solidification front leads to a much stronger Joule heating of the liquid phase in comparison to the solid phase. It was found that on the mesoscopic scale the electric current density is not homogeneous due to the complex shape of the dendrite and the difference between electrical conductivi…
Thermal and electrical conductivity of a refractory high-entropy alloy after high-pressure torsion: Electron versus phonon contributions
WPI, International Institute for Carbon Neutral Energy Research (WPI-I2CNER), Kyushu University（九州大学碳中和社会能源研究国际中心）；School of Mechanical Engineering, FEM, University of Campinas, UNICAMP（坎皮纳斯大学机械工程学院）；School of Applied Sciences, University of Campinas, FCA-UNICAMP（坎皮纳斯大学应用科学学院）；Department of Materials, Faculty of Engineering, Kyushu University（九州大学工学分部材料系）
Half-Heusler(HH) alloys have shown promising thermoelectric properties in the medium and high temperature range. To harness these material properties for thermoelectric applications, it is important to realize electrical contacts with low electrical contact resistivity. However, little is known about the detailed structural and electronic properties of such contacts, and the expected values of contact resistivity. Here, we employ atomistic ab initio calculations to study electrical contacts in a subclass of HH alloys consisting of the compounds HfCoSb, HfZrCoSb, and HfZrNiSn. By using Ag as a …
Electrical spin injection from the Heusler alloy Co_2MnGe into a p-i-n Al_0.1Ga_0.9As/GaAs light emitting diode is demonstrated. A maximum steady-state spin polarization of approximately 13% at 2 K is measured in two types of heterostructures. The injected spin polarization at 2 K is calculated to be 27% based on a calibration of the spin detector using Hanle effect measurements. Although the dependence on electrical bias conditions is qualitatively similar to Fe-based spin injection devices of the same design, the spin polarization injected from Co_2MnGe decays more rapidly with increasing te…
The purpose of this work is to identify the field evaporation mechanism associated with charge density distribution under extreme fields, linking atom probe tomography (APT) experiments with density functional theory (DFT) modeling. DFT is used to model a materials surface bonding, which affects the evaporation field of the surface atoms under high electric fields. We show how the evaporation field of atoms is related to the charge density by comparing the directionality and localization of the electrons with the evaporation of single ions versus dimers. This evaporation mechanism is important…
In this communication,we propose a sustainable way to produce high entropy alloys from alloy scraps called Alloy mixing.We successfully demonstrate this method using a near equimolar CrCuFeMnNi HEA. Alloy scraps (304L stainless steel, Nichrome 80 and electrical wire grade Copper) obtained from various sources were melted together using vacuum arc melting along with minor additions of Mn and Cr to achieve the equiatomic composition.The alloy was characterized using X-ray Diffraction (XRD) and Scanning Electron Microscopy, which confirmed that the alloy produced through Alloy mixing exhibits a m…
We report on the high-temperature (350 K <T< 1000 K) thermoelectric properties of the ternary compounds LuNiSb (cubic) and LuNiSn (orthorhombic) and a composite material (LuNiSb)$_{0.5}$(LuNiSn)$_{0.5}$. The electrical conductivity in LuNiSn is metallic, while it is semiconducting-like in LuNiSb. The Seebeck coefficient reaches -5.5 $μ$V/K at 700 K for the former compound and 66 $μ$V/K at 607 K for the latter one. The composite sample (LuNiSb)$_{0.5}$(LuNiSn)$_{0.5}$ constructed from orthorhombic matrix with cubic inclusions combines the electrical conductivity of LuNiSn with the thermoelectri…
We study the low-temperature electrical and thermal conductivity of CoSi and Co$_{1-x}$M$_x$Si alloys (M = Fe, Ni; $x \leq$ 0.06). Measurements show that the low-temperature electrical conductivity of Co$_{1-x}$Fe$_{x}$Si alloys decreases at $x > $ 0.01 by an order of magnitude compared with that of pure CoSi. It was expected that both the lattice and electronic contributions to thermal conductivity would decrease in the alloys. However, our experimental results revealed that at temperatures below 20K the thermal conductivity of Fe- and Ni-containing alloys is several times larger than that of…
A scheme is presented that is based on the alloy analogy model and allows to account for thermal lattice vibrations as well as spin fluctuations when calculating response quantities in solids. Various models to deal with spin fluctuations are discussed concerning their impact on the resulting temperature dependent magnetic moment, longitudinal conductivity and Gilbert damping parameter. It is demonstrated that using the Monte Carlo (MC) spin configuration as an input, the alloy analogy model is capable to reproduce results of MC simulations on the average magnetic moment within all spin fluctu…
The electrical resistivities of Fe-Co alloys owing to random alloy disorder are calculated using the Kubo-Greenwood formula. The obtained electrical esistivities agree well with experimental data quantitatively at low temperature. The spin-polarization of Fe50Co50 estimated from the conductivity (86%) has opposite sign to that from the densities of the states at the Fermi level (-73%). It is found that the conductivity is governed mainly by s-electrons, and the s-electrons in the minority spin states are less conductive due to strong scattering by the large densities of the states of d-electro…
Regularities and features in the behavior of electrical and magnetic properties of Co$_2$FeZ (Z = Al, Si, Ga, Ge, Sn, Sb) half-metallic ferromagnetic Heusler alloys
本文测量 Co$_2$FeZ 系列 Heusler 合金的电阻率、磁化和 Hall 效应，揭示其随 Z 元素原子序数变化的电磁关联及不同温区的电阻散射规律。
We report on the growth and electrical characterization of modulation-doped Al0.24Ga0.76As/AlxGa1-xAs/Al0.24Ga0.76As quantum wells with mole fractions as low as x=0.00057. Such structures will permit detailed studies of the impact of alloy disorder in the fractional quantum Hall regime. At zero magnetic field, we extract an alloy scattering rate of 24 ns-1 per %Al. Additionally we find that for x as low as 0.00057 in the quantum well, alloy scattering becomes the dominant mobility-limiting scattering mechanism in ultra-high purity two-dimensional electron gases typically used to study the frag…
High-entropy alloys are solid solutions of multiple principal elements, capable of reaching composition and feature regimes inaccessible for dilute materials. Discovering those with valuable properties, however, relies on serendipity, as thermodynamic alloy design rules alone often fail in high-dimensional composition spaces. Here, we propose an active-learning strategy to accelerate the design of novel high-entropy Invar alloys in a practically infinite compositional space, based on very sparse data. Our approach works as a closed-loop, integrating machine learning with density-functional the…
Multiphase Co-35Ni-20Mo-10Cr alloy MP35N is a high strength alloy with excellent corrosion resistance. Its applications span chemical, medical, and food processing industries. Thanks to its high modulus and high strength, it found applications in reinforcement of ultra-high field pulsed magnets. Recently, it has also been considered for reinforcement in superconducting wires used in ultra-high field superconducting magnets. For these applications, accurate measurement of its physical properties at cryogenic temperatures is very important. In this paper, physical properties including electrical…
We demonstrate electrical spin injection into multilayer graphene (MLG) in a lateral spin valve device from a highly spin-polarized Co2FeSi (CFS) Huesler electrode. Exfoliated MLG was transferred onto pre-patterned epitaxial CFS wires grown on an Si(111) substrate by a polymer-based transfer method. This method enabled us to fabricate multiple single-crystal CFS electrodes in contact with MLG. Electrical spin injection from CFS to MLG was detected through non-local magnetoresistance (MR) measurement. A non-local spin signal of 430 ohm was observed; this is the largest value among all reported …
Realizing record-high transverse thermoelectric figure of merit at room temperature in artificially tilted multilayers based on high power factor NiFe alloy
National Institute for Materials Science（物质材料研究机构）；University of Tsukuba（筑波大学）；The University of Tokyo（东京大学）；Resonac Corporation（瑞萨科株式会社）
A total of 5 different half-Heusler alloys, two p-type and two n-type with the fifth a charge compensated alloy have been designed and synthesized. The thermophysical properties of these alloys have been investigated in the range 10 K to 1000 K while the magnetic behavior has been studied up to 300 K. The electrical resistivity of all the alloys varies within the range 0.06 to 5 mΩ cm indicating that they are in the degenerate semiconductor limits. The temperature dependence of p-type alloys exhibits a transition from metallic to semiconducting behavior, typical of topological insulators. The …
We present electrical transport measurements of heterostructures comprised of BaTiO$_3$ and Ba$_{1-x}$Sr$_x$TiO$_3$ epitaxially grown on Ge. The Sr-alloying imparts compressive strain to the BaTiO$_3$, which enables the thermal expansion mismatch between BaTiO$_3$ and Ge to be overcome to achieve $c$-axis oriented growth. The conduction bands of BaTiO$_3$ and Ba$_{1-x}$Sr$_x$TiO$_3$ are nearly aligned with the conduction band of Ge, which facilitates electron transport. Electrical transport measurements through the dielectric stack exhibit rectifying behavior and hysteresis, where the latter i…
\b{eta}-Mn-type CoxZnyMnz (x + y + z = 20) alloys have recently attracted increasing attention as a new class of chiral magnets with skyrmions at and above room temperature. However, experimental studies on the transport properties of this material are scarce. In this work, we report the successful growth of the \b{eta}-Mn-type Co9.24Zn9.25Mn1.51 and Co9.02Zn9.18Mn1.80 single crystals and a systematic study on their magnetic and transport properties. The skyrmion phase was found in a small temperature range just below the Curie temperature. The isothermal ac susceptibility and dc magnetization…
Parameters of the energy gap and, consequently, electronic, magnetic and galvanomagnetic properties in different X$_2$YZ Heusler alloys can vary quite strongly. In particular, half-metallic ferromagnets (HMFs) and spin gapless semiconductors (SGSs) with almost 100% spin polarization of charge carriers are promising materials for spintronics. The changes in the electrical, magnetic and galvanomagnetic properties of the Co$_2$YSi (Y = Ti, V, Cr, Mn, Fe) and Co$_2$MnZ Heusler alloys (Z = Al, Si, Ga, Ge) in possible HMF and/or SGS states were followed and their interconnection was established. Sig…
Exploring Wetting and Optical Properties of CuAg Alloys via Surface Texture Morphology Analysis
Rzeszow University of Technology（热舒夫理工大学）；AGH University of Krakow（克拉科夫AGH科技大学）；Empa, Swiss Federal Laboratories for Materials Science and Technology（瑞士联邦材料科技与研究所）；Jagiellonian University（雅盖隆大学）
The results of magnetic susceptibility, electrical resistivity (rho), and heat capacity measurements as a function of temperature are reported for the alloys, Ce2Rh(1-x)Co(x)Si3, crystallizing in an AlB2-derived hexagonal strcture. Ce2RhSi3 exhibits antiferromagnetic ordering at 7 K. The Neel temperature decreases gradually with the increase in Co concentration. For x greater than 0.6, no magnetic ordering is observed down to 0.5 K. Interestingly, the x= 0.6 alloy exhibits signatutes of non-Fermi liquid behavior, while the Co end member is a Fermi liquid. Thus, a transformation of magnetic ord…
Future spintronics requires the realization of thin film of half-metallic ferromagnets having high Curie temperature and 100\% spin polarization at the Fermi level for potential spintronics applications. In this paper, we report the epitaxial thin films growth of half-metallic CoFeMnGe Heusler alloy on MgO (001) substrate using pulsed laser deposition system, along with the study of structural, magnetic and transport properties. The magnetic property measurements of the thin film suggest a soft ferromagnetic state at room temperature with an in-plane magnetic anisotropy and a Curie temperature…
Al-Mg-Si alloys with total solute contents ranging from 0.8 to 1.4 wt.% were solutionised, quenched and then artificially aged (AA) at 180 °C, after which positron annihilation lifetime spectroscopy was applied to obtain information about precipitation and vacancy evolution during preceding ageing. Hardness and electrical resistivity measurements were carried out to complement these measurements. AA was carried out in four different heating media, which allowed for varying the heating rate from 2.4 K/s to 170 K/s. The main result of the study is that there is a competition between vacancy loss…
Structural, electronic, and transport properties of ScNiSb, ScPdSb, and ScPtSb were investigated from first principles. Electronic band structures derived within the fully relativistic MBJLDA approach were compared with those obtained from the standard GGA calculations. All the compounds studied exhibit indirect narrow band gaps (0.24-0.63 eV). The effective masses of hole-like carriers are relatively small (0.27-0.36), and decrease with an increasing atomic number of the transition metal component. The carrier relaxation time, required for realistic calculations of the electrical conductivity…
Machine learning for the design and prediction of soft-magnetic electromagnetic shielding FeCo-based alloys in laser cladding
Key Laboratory for Anisotropy and Texture of Materials, Ministry of Education, School of Materials Science and Engineering, Northeastern University（东北大学材料科学与工程学院各向异性和纹理材料教育部重点实验室）；Shenyang Dalu Laser Technology Co. Ltd.（沈阳大路激光科技有限公司）；The Department of Mechanical Engineering, National University of Singapore（新加坡国立大学机械工程系）
We report on a systematic study of the structural, magnetic properties and the anomalous Hall effect, in the Heusler alloy Co2FeAl (CFA) epitaxial films on MgO(001), as a function of film thickness. It was found that the epitaxial CFA films show a highly ordered B2 structure with an in-plane uniaxial magnetic anisotropy. An analysis of the electrical transport properties reveals that the lattice and magnon scattering contributions to the longitudinal resistivity. Independent on the thickness of films, the anomalous Hall resistivity of CFA films is found to be dominated by skew scattering only.…
Aluminum and their alloys, after careful treatments, can develop excellent mechanical, tribological, electrical and chemical (high corrosion resistance) properties. However, 7000 series, with Cu in the alloy, have a poor corrosion resistance. On the other hand, aluminum nitride (AlN) has a wurtzitic phase and good thermal stability, optical, electric, piezoelectric, mechanical, tribological, and chemical properties, so the application range is huge. In this paper, AlN deposition on Al 7075 was done using the reactive magnetron sputtering technique in order to verify the aluminum nitride perfor…
We extended and corrected Mott's two-band model for the composition-dependence of thermal and electrical conductivity in binary metal alloys based on high-throughput time-domain thermoreflectance (TDTR) measurements on diffusion multiples and scatterer-density calculations from first principles. Examining PdAg, PtRh, AuAg, AuCu, PdCu, PdPt, and NiRh binary alloys, we found that the nature of the two dominant scatterer-bands considered in the Mott model changes with the alloys, and should be interpreted as a combination of the dominant element-specific s- and/or d-orbitals. Using calculated orb…
We discuss a new narrow-gap ferromagnetic (FM) semiconductor alloy, In(1-x)Mn(x)Sb, and its growth by low-temperature molecular-beam epitaxy. The magnetic properties were investigated by direct magnetization measurements, electrical transport, magnetic circular dichroism, and the magneto-optical Kerr effect. These data clearly indicate that In(1-x)Mn(x)Sb possesses all the attributes of a system with carrier-mediated FM interactions, including well-defined hysteresis loops, a cusp in the temperature dependence of the resistivity, strong negative magnetoresistance, and a large anomalous Hall ef…
Two-dimensional (2D) binary transition-metal chalcogenides (TMCs) like molybdenum disulfide exhibits excellent properties as materials for light adsorption devices. Alloying binary TMCs can form 2D compositionally complex TMC alloys (CCTMCAs) that possess remarkable properties from the constituent TMCs. We adopt a high-throughput workflow performing density functional theory (DFT) calculations based on the virtual crystal approximation (VCA) model (VCA-DFT). We test the workflow by predicting properties including in-plane lattice constants, band gaps, effective masses, spin-orbit coupling (SOC…
Thermoelectric (TE) materials research plays a vital role in heat-to-electrical energy conversion and refrigeration applications. Bismuth-antimony (Bi-Sb) alloy is a promising material for thermoelectric cooling. Herein, a high figure of merit, ZT, near 0.6 at cryogenic temperatures (100-150K) has been achieved in melt-spun n-type Bi85Sb15 bulk samples consisting of micron-size grains. The achieved ZT is nearly 50 percents higher than polycrystalline averaged single crystal ZT of ~0.4, and it is also significantly higher than ZT of less than ~0.3 measured below 150K in Bi-Te alloys commonly us…
