Enhancement of giant refrigerant capacity in Ho$_{1-x}$Gd$_{x}$B$_{2}$ alloys (0.1 $\leq$ x $\leq$ 0.4)
Pedro Baptista de Castro, Kensei Terashima, Takafumi D Yamamoto, Suguru Iwasaki, Akiko T. Saito, Ryo Matsumoto, Shintaro Adachi, Yoshito Saito, Mohammed ElMassa… 展开作者
Pedro Baptista de Castro, Kensei Terashima, Takafumi D Yamamoto, Suguru Iwasaki, Akiko T. Saito, Ryo Matsumoto, Shintaro Adachi, Yoshito Saito, Mohammed ElMassalami, Hiroyuki Takeya, Yoshihiko Takano
Intending to optimize the giant magnetocaloric properties of HoB$_{2}$, we synthesized and magnetocalorically characterized Ho$_{1-x}$Gd$_{x}$B$_{2}$(0.1 $\leq$ x $\leq$ 0.4) alloys. We found out that Gd enters stoichiometrically and randomly into the Ho site, leading to a Vegard-type structural change. The addition of spherical S$^{7/2}$ Gd$^{3+}$ moments prompts an enhancement in Curie temperature, a reduction in peak value of the magnetic entropy change while still being relatively high, and a broadening of the magnetic entropy change curves. The overall influence is a relatively high refrigerant capacity and relative cooling power, and an extension of the thermal working range to higher temperatures; thus, electing Ho$_{1-x}$Gd$_{x}$B$_{2}$(as potential candidates for cryogenic refrigeration applications.
The temperature dependence of the isothermal magnetic entropy change, ΔSM, and the magnetic field dependence of the refrigerant capacity, RC, have been investigated in a composite system xA+(1-x)B, based on Fe87Zr6B6Cu1 (A) and Fe90Zr8B2 (B) amorphous ribbons. Under a magnetic field change of 2 T the maximum improvement of the full-width at half maximum of ΔSM(T) curve (47 and 29 %) and the RC (18 and 23 %), in comparison with those of the individual alloys (A and B), is observed for x \approx 0.5. Moreover, a flattening over 80 K in the ΔSM(T) curve around room temperature range is observed, …
Recently, a massive magnetocaloric effect near the liquefaction temperature of hydrogen has been reported in the ferromagnetic material HoB$_{2}$. Here we investigate the effects of Dy substitution in the magnetocaloric properties of Ho$_{1-x}$Dy$_{x}$B$_{2}$ alloys ($\textit{x}$ = 0, 0.3, 0.5, 0.7, 1.0). We find that the Curie temperature ($\textit{T}$$_{C}$) gradually increases upon Dy substitution, while the magnitude of the magnetic entropy change |$Δ\textit{S}_{M}$| at $\textit{T}$ = $\textit{T}_{C}$ decreases from 0.35 to 0.15 J cm$^{-3}$ K$^{-1}$ for a field change of 5 T. Due to the pr…
We report a giant magnetocaloric effect near room temperature in an off-stoichiometric Mn-Co-Ge alloy, across the magnetostructural transition. The isothermal entropy change accompanying this transition has a peak value of nearly 40 J/kg-K near 297 K and a refrigerant capacity of 270 J/kg with the hot end at 302.5 K and cold end at 293.5 K. We also present an experimental protocol to avoid spurious peaks in the magnetocaloric effect across a sharp first order magnetostructural transition, not confined to Mn-Co-Ge alone, where metastability during the transition could influence the measured mag…
Polycrystalline Heusler compounds Ni2Mn0.75Cu0.25Ga0.84Al0.16 with a martensitic transition between ferromagnetic phases and Ni2Mn0.70Cu0.30Ga0.84Al0.16 with a magnetostructural transformation were investigated by magnetization and thermal measurements, both as a function of temperature and magnetic field. The compound Ni2Mn0.75Cu0.25Ga0.84Al0.16 presents a large magnetocaloric effect among magnetically aligned structures and its causes are explored. In addition, Ni2Mn0.70Cu0.30Ga0.84Al0.16 shows very high, although irreversible, entropy and adiabatic temperature change at room temperature und…
In an effort to produce Giant Magnetocaloric effect (GMCE) near room temperature, in a first ever such study, the austenite transformation temperature (As) was fine tuned to ferromagnetic Curie temperature (TC) in Ferromagnetic Shape Memory Alloys (FSMA) and a large GMCE of delta-SM = - 81.75 J/Kg-K was achieved in Ni50Mn18.5Cu6.5Ga25 alloy during reverse martensitic transformation (heating cycle) for a magnetic field change of 9 T at 302.5 K. Fine tuning of As with TC was achieved by Cu substitution in Ni50Mn25-xCuxGa25 (0< x < 7.0)-based FSMAs. Characterizations of these alloys were carried …
The martensitic and magnetic phase transformations in MnNiGe1-xSnx (0 \leq x \leq 0.200) alloys were investigated using X-ray diffraction (XRD), differential thermal analysis (DTA) and magnetization measurements. Results indicate that the increasing Sn substitution in MnNiGe1-xSnx results in (i) decrease of martensitic transformation temperature from 460 to 100 K and (ii) conversion of AFM spiral to antiparallel AFM strcuture in martensite. Based on these, the remarkable magnetic-field-induced PM/spiral-AFM and FM/AFM magnetostructural transformations and, large positive and negative magnetoca…
Elastocaloric cooling, which exploits the latent heat released and absorbed as stress-induced phase transformations are reversibly cycled in shape memory alloys, has recently emerged as a frontrunner in non-vapor-compression cooling technologies. The intrinsically high thermodynamic efficiency of elastocaloric materials is limited only by work hysteresis. Here, we report on creating high-performance low-hysteresis elastocaloric cooling materials via additive manufacturing of Titanium-Nickel (Ti-Ni) alloys. Contrary to established knowledge of the physical metallurgy of Ti-Ni alloys, intermetal…
MnMX (M = Co or Ni, X = Si or Ge) alloys, experiencing structural transformation between Ni2In-type hexagonal and TiNiSi-type orthorhombic phases, attract considerable attention due to their potential applications as room-temperature solid refrigerants. Although lots of studies have been carried out on how to tune this transformation and obtain large entropy change in a wide temperature region, the crystallography of this martensitic transformation is still unknown. The biggest obstacle for crystallography investigation is to obtain a bulk sample, in which hexagonal and orthorhombic phases coe…
The search for new hard materials is often challenging from both theoretical and experimental points of view. Furthermore, using materials for biomedical applications calls for alloys with high biocompatibility which are even more sparse. The Ti$_{1-x}$Au$_x$ ($0.22 \leq x \leq 0.8$) exhibit extreme hardness and strength values, elevated melting temperatures (compared to those of constituent elements), reduced density compared to Au, high malleability, bulk metallicity, high biocompatibility, low wear, reduced friction, potentially high radio opacity, as well as osseointegration. All these pro…
The world's growing hunger for artificial cold on the one hand, and the ever more stringent climate targets on the other, pose an enormous challenge to mankind. Novel, efficient and environmentally friendly refrigeration technologies based on solid-state refrigerants can offer a way out of the problems arising from climate-damaging substances used in conventional vapor-compressors. Multicaloric materials stand out because of their large temperature changes which can be induced by the application of different external stimuli such as a magnetic, electric, or a mechanical field. Despite the high…
In the framework of density functional theory, the structural and magnetic properties of Fe$_{100-x}$Al$_x$ alloys (${5 \leq x \leq 25}$~at.\%) with the different structural order are investigated. Using the Korringa-Kohn-Rostoker Green's function method with a coherent potential approximation, the equilibrium lattice parameters, ground-state energy, and shear moduli for D0$_3$, B2, and A2 structures are calculated. For all structures, the optimized lattice constant increases while the shear modulus demonstrates a decreasing behavior with increasing Al content. The tetragonal magnetostriction …
We study the effect of the non-magnetic 3\textit{d} atoms on the magnetic properties of the half-metallic (HM) semi-Heusler alloys Co$_{1-x}$Cu$_{x}$MnSb and Ni$_{1-x}$Cu$_{x}$MnSb ($0 \leq x \leq 1$) using first-principles calculations. We determine the magnetic phase diagram of both systems at zero temperature and obtain a phase transition from a ferromagnetic to an antiferromagnetic state. For low Cu concentrations the ferromagnetic RKKY-like exchange mechanism is dominating, while the antiferromagnetic superexchange coupling becomes important for larger Cu content leading to the observed m…
In this communication we present a detailed study of the effect of chemical disorder on the optical response of Ni$_{1-x}$Pt$_x$ (0.1$\leq$ x $\leq$0.75) and Ni$_{3(1-x)/3}$Pt$_x$ (0.1$\leq$ x $\leq$0.3). We shall propose a formalism which will combine a Kubo-Greenwood approach with a DFT based tight-binding linear muffin-tin orbitals (TB-LMTO) basis and augmented space recursion (ASR) technique to explicitly incorporate the effect of disorder. We show that chemical disorder has a large impact on optical response of Ni-Pt systems. In ordered Ni-Pt alloys, the optical conductivity peaks are sha…
An effective scheme of isostructural alloying was applied to establish a Curie-temperature window in isostructural MnNiGe-CoNiGe system. With the simultaneous accomplishment of decreasing structural-transition temperature and converting antiferromagnetic martensite to ferromagnetic state, a 200 K Curie-temperature window was established between Curie temperatures of austenite and martensite phases. In the window, a first-order magnetostructural transition between paramagnetic austenite and ferromagnetic martensite occurs with a sharp jump in magnetization, showing a magnetic entropy change as …
In 1965 Duwez \textit{et al.} reported having generated an amorphous, stable phase of palladium-silicon in the region 15 to 23 atomic percent (at. \%) silicon. These pioneering efforts have led to the development of solid materials that are now known as Bulk Metallic Glasses (BMG). In 2019 we discovered, computationally, that bulk amorphous Pd becomes magnetic, and so does porous/amorphous Pd. Puzzled by our results we undertook the study of several solid binary systems in the Pd-rich zone; in particular, the study of the glassy metallic alloy $a$-Pd$_{100-c}$Si$_{c}$, for $0 \leq c \leq 22$, …
The magnetic properties and transition from an antiferromagnetic (AFM) to a ferromagnetic (FM) state in semi Heusler alloys Cu1-xNixMnSb, with x < 0.3 have been investigated in details by dc magnetization, neutron diffraction, and neutron depolarization. We observe that for x < 0.05, the system Cu1-xNixMnSb is mainly in the AFM state. In the region 0.05 \leq x \leq 0.2, with decrease in temperature, there is a transition from a paramagnetic to a FM state and below ~50 K both AFM and FM phases coexist. With an increase in Ni substitution, the FM phase grows at the expense of the AFM phase and f…
Effect of the temperature and magnetic field induced martensitic transformation (MT) on the electronic structure and some physical properties of bulk Fe$_{45.2}$Mn$_{25.9}$Ga$_{28.9}$ Heusler alloy has been investigated. {According to the experimental results of DSC, magnetic and transport measurements direct and reverse martensitic transformation without external magnetic field takes place within 194 $\leq T \leq$ 328 K temperature range with a hysteresis up to $ΔT \approx$ 100 K defined as $ΔT$ = $A_{f,s}$ - $M_{s,f}$, where $A_{f,s}$ and $M_{s,f}$ are the critical temperatures of direct and…
The local structures of Zn$_{1-x}$Mg$_x$O alloys have been studied by Raman spectroscopy and by synchrotron x-ray pair distribution function (PDF) analysis. Within the solid solution range ($0\leq{x}\leq{0.15}$) of Zn$_{1-x}$Mg$_x$O, the wurtzite framework is maintained with Mg homogeneously distributed throughout the wurtzite lattice. The $E_2^\mathrm{high}$ Raman line of Zn$_{1-x}$Mg$_x$O displays systematic changes in response to the evolution of the crystal lattice upon the Mg-substitution. The red-shift and broadening of the $E_2^\mathrm{high}$ mode are explained by the expansion of hexag…
This work reports on first principles calculations of the electronic and magnetic structure of tetragonal Heusler compounds with the composition Rh$_2$Fe$_{x}$Co$_{1-x}$Sb ($0\leq x\leq1$). It is found that the magnetic moments increase from 2 to 3.4~$μ_B$ and the Curie temperature decreases from 500 to 464~K with increasing Fe content $x$. The $3d$ transition metals make the main contribution to the magnetic moments, whereas Rh contributes only approximately 0.2~$μ_B$ per atom, independent of the composition. The paper focuses on the magnetocrystalline anisotropy of the borderline compounds R…
First-principles, density-functional based electronic structure calculations are carried out for MgC(Ni_{1-x}Co_{x})_{3} alloys over the concentration range 0\leq x\leq1, using Korringa-Kohn-Rostoker coherent-potential approximation (KKR CPA) method in the atomic sphere approximation (ASA). The self-consistent calculations are used to study the changes as a function of x in the equation of state parameters, total and partial densities of states, magnetic moment and the on-site exchange interaction parameter. To study the magnetic properties as well as its volume dependence, fixed-spin moment c…
We theoretically compute the thermal conductivity of SiGe alloy nanowires as a function of nanowire diameter, alloy concentration, and temperature, obtaining a satisfactory quantitative agreement with experimental results. Our results account for the weaker diameter dependence of the thermal conductivity recently observed in Si$_{1-x}$Ge$_x$ nanowires ($x<0.1$), as compared to pure Si nanowires. We also present calculations in the full range of alloy concentrations, $0 \leq x \leq 1$, which may serve as a basis for comparison with future experiments on high alloy concentration nanowires.
We report on the emergence of robust superconducting order in single crystal alloys of 2H-TaSe$_{2-x}$S$_{x}$ (0$\leq$x$\leq$2) . The critical temperature of the alloy is surprisingly higher than that of the two end compounds TaSe$_{2}$ and TaS$_{2}$. The evolution of superconducting critical temperature T$_{c} (x)$ correlates with the full width at half maximum of the Bragg peaks and with the linear term of the high temperature resistivity. The conductivity of the crystals near the middle of the alloy series is higher or similar than that of either one of the end members 2H-TaSe$_{2}$ and/or …
We have employed Gd55Co30NixAl15-x (x = 10, 5 and 0) amorphous microwires as a model system to unravel the impact of multiple magnetic interactions on the magnetism and the magnetocaloric behavior in Gd-alloy microwire systems. Our study shows that in addition to the RKKY ferromagnetic (FM) interaction (Gd-Gd), antiferromagnetic (AFM) interactions (Gd-Co, Gd-Ni) coexist and contribute to the magnetic and magnetocaloric response of the system. The dilution effect of Al element on the FM Gd-Gd interaction is responsible for the decrease of the Curie temperature (TC), whereas the increase of the …
We have studied the changes in the electronic structure and the superconducting transition temperature T_c of Mg(B_{1-x}C_{x})_{2} alloys as a function of x with 0\leq x\leq 0.3. Our density-functional-based approach uses coherent-potential approximation to describe the effects of disorder, Gaspari-Gyorffy formalism to estimate the electron-phonon matrix elements and Allen-Dynes equation to calculate T_c in these alloys. We find that the changes in the electronic structure of Mg(B_{1-x}C_{x})_{2} alloys, especially near the Fermi energy E_F, come mainly from the outward movement of E_F with in…
We report a detailed first-principles study of the structural, electronic and vibrational properties of the superconducting C$_{32}$ phase of the ternary alloy CaAl$_{2-x}$Si$_x$, both in the experimental range $0.6 \leq x \leq 1.2$, for which the alloy has been synthesised, and in the theoretical limits of high aluminium and high silicon concentration. Our results indicate that, in the experimental range, the dependence of the electronic bands on composition is well described by a rigid-band model, which breaks down outside this range. Such a breakdown, in the (theoretical) limit of high alum…
Electronic structures of Ge$_{1-x}$Sn$_{x}$ alloys (0 $\leq$ $x$ $\leq$ 1) are theoretically studied by nonlocal empirical pseudopotential method. For relaxed Ge$_{1-x}$Sn$_{x}$, a topological semimetal is found for $\textit x$ $>$ 41$\%$ with gapless and band inversion at $Γ$ point, while there is an indirect-direct bandgap transition at $x$ = 8.5$\%$. For strained Ge$_{1-x}$Sn$_{x}$ on a Ge substrate, semimetals with a negative indirect bandgap appear for $x$ $>$ 43$\%$, and the strained Ge$_{1-x}$Sn$_{x}$ on Ge is always an indirect bandgap semiconductor for $x$ $<$ 43$\%$. With appropriate…
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…
We investigate the magnetocaloric effect (MCE), relative cooling power (RCP) and crystalline structure in Sb substituted CrTe_{1-x}Sb_{x} (0 \leq x \leq 0.2) alloy. The Rietveld refinement of the XRD pattern of CrTe1-xSbx showed the emerging of pure hexagonal NiAs structure with P63/mmc (194) space group with increasing Sb substitution. We detect a slight increase in the basal plane a-lattice parameter, with a much larger reduction in the c-axis. Magnetic isotherms were measured in the temperature range of 50-400K. The results revealed an increase in the maximum entropy change |S_{M}(T,H)| wit…
The structural, electronic and magnetic properties of small ${\rm Fe}_m {\rm Rh}_n$ clusters having $N = m+n \leq 8$ atoms are studied in the framework of a generalized-gradient approximation to density-functional theory. For $N = m+n \leq 6$ a thorough sampling of all cluster topologies has been performed, while for $N = 7$ and 8 only a few representative topologies are considered. In all cases the entire concentration range is systematically investigated. All the clusters show ferromagnetic-like order in the optimized structures. As a result, the average magnetic moment per atom $\barμ_N$ in…
We aim to investigate relationships between select processing parameters or inputs (composition, temperature, annealing time) and two structural parameters, specifically, the mean radius and volume fraction of the Fe$_3$Si nanocrystals. To this end, we have deviced a combined CALPHAD and machine learning approach that led to well-calibrated metamodels able to predict structural parameters quickly and accurately for any desired inputs. In order to generate data for the mean radius and volume fraction of Fe$_3$Si nanocrystals, we have used a precipitation model based in the software Thermocalc t…
A series of new Cr$_{5+x}$Mo$_{35-x}$W$_{12}$Re$_{35}$Ru$_{13}$C$_{20}$ high-entropy alloys (HEAs) have been synthesized and characterized by x-ray diffraction, scanning electron microscopy, electrical resistivity, magnetic susceptibility and specific heat measurements. It is found that the HEAs adopt a noncentrosymmetric cubic $β$-Mn type structure and exhibit bulk superconductivity for 0 $\leq$ $x$ $\leq$ 9. With increasing $x$, the cubic lattice parameter decreases from 6.7940(3) Å to 6.7516(3) Å. Meanwhile, the superconducting transition temperature $T_{\rm c}$ is suppressed from 5.49 K to…
The compositional dependence of the lowest direct and indirect band gaps in $\text{Ge}_{1-y}\text{Sn}_{y}$ has been determined from room-temperature photoluminescence measurements. This technique is particularly attractive for a comparison of the two transitions because distinct features in the spectra can be associated with the direct and indirect gaps. However, detailed modeling of these room temperature spectra is required to extract the band gap values with the high accuracy required to determine the Sn concentration $y_{c}$ at which the alloy becomes a direct gap semiconductor. For the di…
Ferromagnetic resonance has been used to study the magnetic properties and magnetization dynamics of polycrystalline Fe$_{1-x}$V$_{x}$ alloy films with $0\leq x < 0.7$. Films were produced by co-sputtering from separate Fe and V targets, leading to a composition gradient across a Si substrate. FMR studies were conducted at room temperature with a broadband coplanar waveguide at frequencies up to 50 GHz using the flip-chip method. The effective demagnetization field $4 πM_{\mathrm{eff}}$ and the Gilbert damping parameter $α$ have been determined as a function of V concentration. The results are…
We report the synthesis of tetragonal $\mathrm{FeS}_x\mathrm{Se}_{1-x}$ films ($x \leq 0.78$) by pulsed-laser deposition. To fabricate the tetragonal alloy films with tetragonal FeSe and hexagonal FeS targets, we adopted an alternate deposition technique with FeSe buffer layer on MgO(001). The overall film composition is controlled by the thickness ratio of FeS / FeSe layers. The out-of-plane lattice parameter of the films follows Vegard's law, demonstrating homogeneous alloying by inter-diffusion. The sulfur solid solubility reaches $x = 0.78$ in the $\mathrm{FeS}_x\mathrm{Se}_{1-x}$ films, w…
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…
A new amorphous alloy system $(TiZrNbCu)_{1-x}Co_x$ covering a broad composition range from the high-entropy (HEA) to Co rich alloys (x$\leqslant$ 0.43) has been fabricated, characterized and investigated. A comprehensive study of the chemical compositions, homogeneity, thermal stability, electronic structure and magnetic and mechanical properties has been performed. All properties change their variations with x within the HEA range. In particular, the average atomic volume deviates from the Vegard's law for x$\ge 0.2$, where also the average atomic packing fraction suddenly changes. The valen…
Bulk specimens of the hetaerolite solid solution Zn$_x$Mn$_{3-x}$O$_4$, with $x$ = 0, 0.25, 0.5, 0.75, and 1 have been prepared as homogeneous, phase-pure polycrystalline samples as ascertained by neutron diffraction measurements. Samples with $x$ = 0.25, 0.5, and 0.75 exhibit shifted magnetic hysteresis loops at low temperature, characteristic of exchange bias typically seen in magnetic composites. We propose that the unusual magnetic behavior arises as a result of a nanoscale mixture of ferrimagnetic and antiferromagnetic regions that are distinct but lack long-range order. While some glassy…
Formation of $\mathrm{L}1_2$-ordered $γ'$-$\mathrm{Ni}_3\mathrm{Al}$ precipitates in ternary Cu-Ni-Al alloys modelled using an ab initio concentration wave theory and atomistic simulations
H.H. Wills Physics Laboratory, University of Bristol（布里斯托大学）；Department of Physics, University of Warwick（华威大学物理系）；New Technologies Research Center, University of West Bohemia in Pilsen（比尔森西波希米亚大学新技术研究中心）
Epitaxial thin films of the substitutionally alloyed half-Heusler series CoTi$_{1-x}$Fe$_x$Sb were grown by molecular beam epitaxy on InAlAs/InP(001) substrates for concentrations 0.0$\leq$x$\leq$1.0. The influence of Fe on the structural, electronic, and magnetic properties was studied and compared to that expected from density functional theory. The films are epitaxial and single crystalline, as measured by reflection high-energy electron diffraction and X-ray diffraction. Using in-situ X-ray photoelectron spectroscopy, only small changes in the valence band are detected for x$\leq$0.5. For …
The specific heat of dilute alloys of holmium in gold and in silver plays a major role in the optimization of low temperature microcalorimeters with enclosed $^{163}\textrm{Ho}$, such as the ones developed for the neutrino mass experiment ECHo. We investigate alloys with atomic concentrations of $x_\textrm{Ho}=0.01\,\% - 4\,\%$ at temperatures between $10\,\textrm{mK}$ and $800\,\textrm{mK}$. Due to the large total angular momentum $J=8$ and nuclear spin $I=7/2$ of $\textrm{Ho}^{3+}$ ions, the specific heat of $\underline{\textrm{Au}}\textrm{:Ho}$ and $\underline{\textrm{Ag}}\textrm{:Ho}$ depe…
We report electron doping effects by Ni in K$_{x}$Fe$_{2-δ-y}$Ni$_{y}$Se$_{2}$ (0.06 $\leq$ $y$ $\leq$ 1.44) single crystal alloys. A rich ground state phase diagram is observed. Small amount of Ni ($\sim$ 4\%) suppressed superconductivity below 1.8 K, inducing insulating spin glass magnetic ground state for higher Ni content. With further Ni substitution, metallic resistivity is restored. For high Ni concentration in the lattice the unit cell symmetry is high symmetry $I4/mmm$ with no phase separation whereas both $I4/m + I4/mmm$ space groups were detected in the phase separated crystals when…
Recent studies (J. Alloys Compd. 695 (2017) 2661) of the electronic structure and properties of $(TiZrNbCu)_{1-x}$$Ni_{x}$ (x$\leq$0.25) amorphous high entropy alloys (a-HEA) have been extended to x=0.5 in order to compare behaviours of a-HEA and conventional Ni-base metallic glasses (MG). The amorphous state of all samples was verified by thermal analysis and X-ray diffraction (XRD). XRD indicated a probable change in local atomic arrangements, i.e. short-range-order (SRO) for x$\geq$0.35. Simultaneously, thermal parameters, such as the first crystallization temperature $T_{x}$ and the liquid…
We present the studies of magnetic properties of Ge/1-x/Cr/x/Te diluted magnetic semiconductor with changeable chemical composition 0.016 \leq x \leq 0.061. A spin-glass state (at T \leq 35 K) for x = 0.016 and 0.025 and a ferromagnetic phase (at T < 60 K) for x \geq 0.030 are observed. The long range carrier-mediated magnetic interactions are found to be responsible for the observed magnetic ordering for x < 0.045, while for x \geq 0.045 the spinodal decomposition of Cr ions leads to a maximum and decrease of the Curie temperature, TC, with increasing x. The calculations based on spin waves m…
From Phase Prediction to Phase Design: A ReAct Agent Framework for High-Entropy Alloy Discovery
Luxembourg Institute of Science and Technology (LIST)（卢森堡科学与技术研究院）；Department of Physics and Materials Science, University of Luxembourg（卢森堡大学物理与材料科学系）
Metallic Ni$_{1-x}$V$_x$ alloys are known to exhibit a ferromagnetic to paramagnetic disordered quantum phase transition (QPT) at the critical concentration $x_c \sim$ 0.114 in bulk. Such a QPT is accompanied by a quantum Griffiths phase (QGP), the physical observables in which follow non-universal power-law temperature dependences, in a finite temperature range on the paramagnetic side of the transition. In the present work, we explore the occurrence of QGP in nanoparticles of this alloy system. Nanoalloys with $x$ in the neighbourhood of $x_c$ and mean diameter 18-33 nm were prepared by a ch…
Solid-state batteries (SSBs) can offer a paradigm shift in battery safety and energy density. Yet, the promise hinges on the ability to integrate high-performance electrodes with state-of-the-art solid electrolytes. For example, lithium (Li) metal, the most energy-dense anode candidate, suffers from severe interfacial chemomechanical issues that lead to cell failure. Li alloys of In/Sn are attractive alternatives, but their exploration has mostly been limited to the low capacity(low Li content)and In rich Li$_x$In (x$\leq$0.5). Here, the fundamental electro-chemo-mechanical behavior of Li-In a…
The magnetic properties of Fe$_2$Ta and Fe$_2$W in the hexagonal Laves phase are computed using density functional theory in the generalised gradient approximation, with the full potential linearised augmented plane wave method. The alloy Fe$_2$Ta$_{1-x}$W$_x$ is studied using the virtual crystal approximation to treat disorder. Fe$_2$Ta is found to be ferromagnetic with a saturation magnetization of $μ_0 M_\text{s} = 0.66~\mathrm{T}$ while, in contrast to earlier computational work, Fe$_2$W is found to be ferrimagnetic with $μ_0 M_\text{s} = 0.35~\mathrm{T}$. The transition from the ferri- to…
Effect of the Lattice-distortion on the Electronic Structure, Magnetic Anisotropy, and Hall Conductivities of the CoFeCrGa Spin Gapless Semiconductor: A First-Principles Study
In search for the origins of the extraordinary low twinning stress of Ni-Mn-Ga magnetic shape memory alloys we studied the thermally induced changes of structure in Ni$_{50}$Mn$_{25+x}$Ga$_{25-x}$ ($x$=2.7--3.9) single crystal samples and compared them with twinning stress dependences. The alloys exhibited transformation to five-layered (10M) martensite structure between 297 to 328 K. All samples exhibited magnetic shape memory effect. Just below the transformation temperature the samples had very low twinning stress of about 0.1--0.3 MPa, which increased with decreasing temperature. The struc…
