TiFe intermetallic compound has been extensively studied, owing to its low cost, good volumetric hydrogen density, and easy tailoring of hydrogenation thermodynamics by elemental substitution. All these positive aspects make this material promising for large-scale applications of solid-state hydrogen storage. On the other hand, activation and kinetic issues should be amended and the role of elemental substitution should be further understood. This work investigates the thermodynamic changes induced by the variation of Ti content along the homogeneity range of the TiFe phase (Ti:Fe ratio from 1:1 to 1:0.9) and of the substitution of Mn for Fe between 0 and 5 at.%. In all considered alloys, the major phase is TiFe-type together with minor amounts of TiFe2 or \b{eta}-Ti-type and Ti4Fe2O-type at the Ti-poor and rich side of the TiFe phase domain, respectively. Thermodynamic data agree with the available literature but offer here a comprehensive picture of hydrogenation properties over an extended Ti and Mn compositional range. Moreover, it is demonstrated that Ti-rich alloys display enhanced storage capacities, as long as a limited amount of \b{eta}-Ti is formed. Both Mn and Ti substitutions increase the cell parameter by possibly substituting Fe, lowering the plateau pressures and decreasing the hysteresis of the isotherms. A full picture of the dependence of hydrogen storage properties as a function of the composition will be discussed, together with some observed correlations.
The present study investigates the partial substitutions of Mn and Cu for Fe in the TiFe-system to gain better understanding of the role of elemental substitution on its hydrogen storage properties. The TiFe0.88-xMn0.02Cux (x = 0, 0.02, 0.04) compositions were studied. From X-Ray Diffraction (XRD) and Electron Probe Micro-Analysis (EPMA), it was found that all alloys are multi-phase, with TiFe as a major phase, together with \b{eta}-Ti and Ti4Fe2O-type as secondary precipitates, of all them containing also Mn and Cu. Increasing the Cu content augments the secondary phase amounts. Low quantity …
The search for suitable materials for solid-state stationary storage of green hydrogen is pushing the implementation of efficient renewable energy systems. This involves rational design and modification of cheap alloys for effective storage in mild conditions of temperature and pressure. Among many intermetallic compounds described in the literature, TiFe-based systems have recently regained vivid interest as materials for practical applications since they are low-cost and they can be tuned to match required pressure and operation conditions. This work aims to provide a comprehensive review of…
Effect of Niobium Doping on the Crystal Structure and Hydrogen Sorption Properties of TiFe: Combined Synchrotron X-ray Diffraction and Extended X-ray Absorption Fine Structure Study
University of Stavanger（斯塔万格大学）；Institute for Energy Technology（能源技术研究所）
In the use of hydrogen as large-scale energy vector, metal hydrides based on intermetallic compounds play a key role, thanks to mild temperatures and pressures required for the storage. It is increasingly necessary to develop hydrogen-based devices, and in this work, the intermetallic compound TiFe$_{0.85}$Mn$_{0.05}$ is evaluated and selected as H$_2$-carrier for a storage system of 50 kg of H$_2$. A batch of 5 kg of alloy was synthesized at industrial level and characterized through scanning electron microscopy and powder X-ray diffraction, to determine the structure and phase abundance. Mor…
Metal hydrides (MH) are often preferred to absorb and desorb hydrogen at ambient temperature and pressure with a high volumetric density. These hydrogen storage alloys create promising prospects for hydrogen storage and can solve the energetic and environmental issues. In the present research work, the goal of our studies is to find the influence of partial substitution of small amounts of vanadium and tantalum on the hydrogenation properties of TiFe0.7-xMn0.3Vx (x=0.05, and 0.1) and Ti1-yTayFe0.7Mn0.3 (y=0.2, and 0.4) alloys, respectively. The nominal compositions of these materials are TiFe0…
Hydrogen is an efficient energy carrier that can be produced from renewable sources, enabling the transition towards CO2-free energy. Hydrogen can be stored for a long period in the solid-state, with suitable alloys. Ti-rich TiFe0.90 compound exhibits a mild activation process for the first hydrogenation, and Ti(Fe,Mn)0.90 substituted alloys can lead to the fine tuning of equilibrium pressure as a function of the final application. In this study, the crystal structure of TiFe(0.90-x)Mnx alloys (x = 0, 0.05 and 0.10) and their deuterides has been determined by in-situ neutron diffraction, while…
Heusler compounds form a numerous class of intermetallics, which include two families of compositions ABC and AB2C, usually referred to as half- and full-Heusler compounds, respectively. Given their tunable electronic properties, made possible by adjusting the chemical composition, these materials are currently considered for the possible use in sustainable technologies such as solar energy and thermoelectric conversion. According to theoretical predictions, Sb substitution in the TiFe2Sn full-Heusler compound is thought to yield band structure modifications that should enhance the thermoelect…
Using density functional theory based calculations, we have carried out in-depth studies of effect of Co substitution on the magnetic properties of Ni and Pt-based shape memory alloys. We show the systematic variation of the total magnetic moment, as a function of Co doping. A detailed analysis of evolution of Heisenberg exchange coupling parameters as a function of Co doping has been presented here. The strength of RKKY type of exchange interaction is found to decay with the increase of Co doping.
Shape memory Ti-Ni alloys attracted much attention in the recent years, since they are shape memory, intelligent as well as functional materials. In the present investigation Ti51Ni49 and Ti51Ni45Fe4 alloys were synthesized through radio frequency (RF) induction melting. The alloy was characterized through x-ray diffraction (XRD), scanning electron microscopy (SEM), Mossbauer spectroscopy (MS) and positron annihilation techniques (PAT).The Fe substitution stabilized the TiNi type cubic (a=2.998 A) phase. The surface microstructure and presence of the oxide layer in Ti51Ni45Fe4 alloy have been …
The model of homogeneous semicoherent interphase boundary describes the processes of absorption and thermoactivated migration of irradiation-produced inequilibrium point defects at a semicoherent boundary between a heterophase precipitate and a substitution solid solution. Within this model the kinetics of evolution of the sizes of precipitates of constant chemical composition under irradiation is investigated. The results obtained are compared to the experimental data [I. Monnet et al., J. Nucl. Mater. 335 (2004) 311] for the ferritic ODS steel EM10+MgO under electron irradiation.
The electronic structures of TixZrx/2CoPbxTex, TixZrx/2Hfx/2CoPbxTex (x = 0.5), and the parent compound TiCoSb were investigated using the full potential linearized augmented plane wave method. The thermoelectric transport properties of these alloys are calculated on the basis of semi-classical Boltzmann transport theory. From the band structure calculations we show that the substitution of Zr,Hf in the Ti site and Pb and Te in the Sb site lower the band gap value and also change the indirect band (IB) gap of TiCoSb to the direct band (DB) gap. The calculated band gap of TiCoSb, TixZrx/2CoPbxT…
Materials with large magnetostriction are widely used in sensors, actuators, micro electromechanical systems, and energy-harvesters. Binary Fe-Ga alloys (Galfenol) are the most promising rare-earth-free candidates combining numerous advantages such as low saturation magnetic field (~200 Oe), excellent ductility and low cost, while further improving their performance is imperative for practical applications. Using density functional theory calculation, we report results of the effect of substituting small amount of additional elements X (eg. X = Ag, Pd and Cu) on magnetostriction of Fe-Ga alloy…
To understand the effect of isoelectronic substitution on thermoelectric properties of TiCoSb based half - Heusler (HH) alloys, we have systematically studied the transport properties with substitution of Zr at Ti and Bi at Sb sites. The electronic structure of TixZr1-xCoSbxBi1-x (x = 0.25, 0.5, 0.75) and parent TiCoSb are investigated using the full potential linearized augmented plane wave method and the thermoelectric transport properties are calculated on the basis of semiclassical Boltzmann transport theory. The band analysis of the calculated band structures reveal that TixZr1-xCoSbxBi1-…
By using quantitative information about the radiation diffuse-scattering intensity of the disordered f.c.c. substitutional alloy the Fourier component of mixing energies of atoms may be estimated. We have to use the measurement data of the diffuse-scattering intensities at the corresponding reciprocal-space points k of the disordered phase and then determine the parameter w(k). The statistical thermodynamics of the nonideal solid solution is determined by these energy parameters {w(k)}. Therefore, one can obtain the configuration free energy of an alloy, F = U - TS (U - internal energy, S - en…
We study the electronic and magnetic properties of the quaternary AuMnSn$_{1-x}$Sb$_{x}$ Heusler alloys using first principles calculations. We determine their magnetic phase diagram and we show that they present a phase transition from a ferromagnetic to an antiferromagnetic state with increasing Sb concentration. For large Sb concentrations the antiferromagnetic superexchange coupling dominates over the ferromagnetic RKKY-like exchange mechanism. This behavior is similar to the one demonstrated by the isovalent Ni$_{1-x}$Cu$_x$MnSb alloy studied recently by the authors [I. Galanakis et al, P…
Spintronics is the fast growing field that will play a key role in optimizing power consumption, memory, and processing capabilities of nanoelectronic devices. Heusler alloys are potential candidates for application in spintronics due to their room temperature (RT) half-metallicity, high Curie temperature, low lattice mismatch with most substrates, and strong control on electronic density of states at Fermi level. In this work, we investigate the effect of {substitutional doping and disorder} on the half-metallicity, phase stability, and magnetism of Heusler alloys using density functional the…
Proposed as blanket structural materials for fusion power reactors, reduced activation ferritic/martensitic (RAFM) steel undergoes volume expanding and contracting in a cyclic mode under service environment. Particularly, being subjected to significant fluxes of fusion neutrons RAFM steel suffers considerable local volume variations in the radiation damage involved regions. It is necessary to study the structure properties of the alloying elements in contraction and expansion states. In this paper we studied local substitution structures of thirteen alloying elements Al, Co, Cr, Cu, Mn, Mo, Nb…
We have developed a methodology to study the thermodynamics of order-disorder transformations in n-component substitutional alloys that combines nonequilibrium methods, which can efficiently compute free energies, with Monte Carlo simulations, in which configurational and vibrational degrees of freedom are simultaneously considered on an equal footing basis. Furthermore, by appropriately constraining the system, we were able to compute the contributions to the vibrational entropy due to bond proportion, atomic size mismatch, and bulk volume effects. We have applied this methodology to calculat…
The occurrence of stable decagonal quasicrystalline phase in Al-Co-Ni and Al-Cu-Co alloys through conventional solidification is well established. Earlier, we have studied the effect of Cu substitution in place of Co in the Al70 Co15Ni15 alloy. Here we report the structural/micro-structural changes with substitution of Cu for Ni in rapidly solidified Al-Co-Ni alloys. The melt-spun ribbons have been characterized using X-ray diffractometry (XRD), Scanning and transmission electron microscopy (SEM & TEM). With an increase in Cu content in the melt spun Al70 Co15Cux Ni15-x (x=0 to 15) alloys, the…
We have studied the influence of alloying with a fourth element on the temperature of ferromagnetic ordering $T_C$ in Ni-Mn-Ga Heusler alloys. It is found that $T_C$ increases or decreases, depending on the substitution. The increase of $T_C$ is observed when Ni is substituted by either Fe or Co. On the contrary, the substitution of Mn for V or Ga for In strongly reduces $T_C$.
Heusler alloy Fe2CrAl exhibits a ferromagnetic behaviour below Curie temperature (TC) ~ 202 K along with presence of cluster glass (CG) phase near freezing temperature (Tf) ~ 3.9 K and Griffiths phase (GP) above 300 K. The physical properties of this alloy are very sensitive to substitutions and anti-site disorder. Here, we investigate the effect of partial substitution of Mo at Cr-site on physical properties of Fe2CrAl. Structural and morphological analysis confirms the single cubic structure of the substituted alloys. Increment in Mo concentration shifts the TC towards lower temperature, whi…
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.
Effect of site-selective substitution of Ti in Cu on the thermal stability of CuTi alloy is investigated using classical molecular dynamics simulations with Embedded Atom Method potentials. It has been observed experimentally that melting point of all the naturally occurring stable phases of CuTi alloys do not show a definite trend with gradual increase in Ti concentration. To understand the phenomenon, super cells of CuTi alloy are constructed where Cu atom is substituted by Ti randomly and at selective sites. For random substitution, the melting point decreases linearly with increase in Ti c…
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…
The glass-formation range of bulk metallic glasses (BMGs) based on lanthanum and cerium was pinpointed in La-Al-Co, Ce-Al-Co and pseudo-ternary (La-Ce)-Al-Co system respectively by copper mold casting. Through the stepwise substitution of La for solvent Ce in (LaxCe1-x)65Al10Co25 alloys (0<x<1), the fully glassy rods of the (La0.7Ce0.3)65Al10Co25 alloy can be successfully produced up to 25 mm in diameter by tilt-pour casting. Comparing with the glass-forming ability (GFA) of single-lanthanide based alloys, La65Al10Co25 and Ce65Al10Co25, the coexistence of La and Ce with similar atomic size and…
In order to carefully address the interplay between substitutional disorder and spin-orbit-coupling in IV-VI alloys, we propose a novel theoretical approach that integrates the reliability of plane-wave based density-functional theory beyond the local-density approximation with the Coherent Potential Approximation. By applying the proposed method to ternary chalcogenide alloys, we predict a substantial robustness of spectral features close to the Fermi energy against substitutional disorder. Supplementing our first-principles calculations with the analysis of the $k \cdot p$ model for rock-sal…
ZrCo alloy is promising to substitute uranium for handling hydrogen isotope storage in thermonuclear reactor. The alloying substitution of Zr in ZrCo with Hf or Ti can enhance the ability of anti-disproportionation. In this work, Zr$_{0.75}$Hf$_{0.25}$Co and Zr$_{0.75}$Ti$_{0.25}$Co were considered in the framework of density functional theory, aimed to investigate the properties of the alloying substitution of Zr with Hf or Ti in ZrCo. Our results found that the optimized lattice constants of the alloying substitutions, Zr$_{0.75}$Hf$_{0.25}$Co and Zr$_{0.75}$Ti$_{0.25}$Co, are smaller than Z…
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…
For a wide class of technologically relevant compound III-V and II-VI semiconductor materials AC and BC mixed crystals (alloys) of the type A(x)B(1-x)C can be realized. As the electronic properties like the bulk band gap vary continuously with x, any band gap in between that of the pure AC and BC systems can be obtained by choosing the appropriate concentration x, granted that the respective ratio is miscible and thermodynamically stable. In most cases the band gap does not vary linearly with x, but a pronounced bowing behavior as a function of the concentration is observed. In this paper we s…
Group-III nitride alloys are currently used in various microwave communication applications because of the giant enhancement in electromechanical coupling after alloying with rocksalt nitrides such as YbN or ScN. Herein, the Yb-substitution induced enhancement for electromechanical coupling in wurtzite III-V nitrides is studied via theoretical calculations and experiments. The substitution induced mechanical softening and local strain can enhance electromechanical coupling. The mechanical softening induced by Yb substitution shows less dependence on the parent AlN or GaN, which is caused by th…
The transition from topologically nontrivial to a trivial state is studied by first-principles calculations on bulk zinc-blende type (Hg$_{1-x}$Zn$_x$)(Te$_{1-x}$S$_x$) disordered alloy series. The random chemical disorder was treated by means of the Coherent Potential Approximation. We found that although the phase transition occurs at the strongest disorder regime (${x\approx 0.5}$), it is still manifested by well-defined Bloch states forming a clear Dirac cone at the Fermi energy of the bulk disordered material. The computed residual resistivity tensor confirm the topologically-nontrivial s…
In this paper we report phonon dynamics in chemically synthesized Zn1- xMgxO (0\leqx\leq0.07) and Zn1-yCdyO (0\leqy\leq0.03) alloy nanostructures of sizes ~10 nm using non-resonant Raman and Fourier Transformed Infrared Spectroscopy (FTIR). Substitution by Mg makes the unit cell compact while Cd substitution leads to unit cell expansion. On alloying, both A1(LO) and E1(LO) mode of wurtzite ZnO show blue shift for Zn1-xMgxO and red shift for Zn1-yCdyO alloy nanostructures due to mass defect and volume change induced by the impurity atoms. Significant shift has been observed in E1(LO) mode for Z…
Pressure-induced transitions from ordered intermetallic phases to substitutional alloys to semi-ordered phases were studied in a series of bismuth tellurides. Using angle-dispersive x-ray diffraction, the compounds Bi4Te5, BiTe, and Bi2Te were observed to form alloys with the disordered body-centered cubic (bcc) crystal structure upon compression to above 14--19 GPa at room temperature. The BiTe and Bi2Te alloys and the previously discovered high-pressure alloys of Bi2Te3 and Bi4Te3 were all found to show atomic ordering after gentle annealing at very moderate temperatures of ~100°C. Upon anne…
Designing Homogeneous Ti-Nb-Fe-Sn $β$ Titanium Alloys by PBF-LB: A Pre-Alloyed Powder Blend Strategy
Universidade Estadual de Campinas (UNICAMP)（坎皮纳斯州立大学）；Charles University（查理大学）；Federal Institute of Education, Science and Technology of São Paulo (IFSP)（圣保罗联邦教育、科学和技术学院）；Institute of Thermomechanics, Czech Academy of Sciences（捷克科学院热力学研究所）
In this work, a systematic ab initio study of the influence of doping on electronic structure and local magnetic moments of ferromagnetic MnAs has been carried out. The majority of the considered substitution elements, potentially suitable for modification of MnAs as working material of magnetic refrigerators is shown to result in reduction of the ferromagnetic moment. But there are variants of anionic substitution (for example, substitution of As for S and Se) when the magnetic moment grows.
High-entropy alloys (HEAs) are a new class of materials constructed from multiple principal elements statistically arranged on simple crystallographic lattices. Due to the large amount of disorder present, they are excellent model systems for investigating the properties of materials intermediate between crystalline and amorphous states. Here we report the effects of systematic isoelectronic replacements, using Mo-Y, Mo-Sc, and Cr-Sc mixtures, for the valence electron count 4 and 5 elements in the BCC Ta-Nb-Zr-Hf-Ti high entropy alloy (HEA) superconductor. We find that the superconducting tran…
Density functional calculations are carried out to study the symmetry and substitution-driven electronic phase transition in BaPb$_{1-x}$Sn$_x$O$_3$. Two end members BaSnO$_3$ and BaPbO$_3$, are found to be insulating and metallic, respectively. In the latter case, the metallicity arises with the presence of an electron pocket, formed by Pb-s dominated conduction band edge, and a hole pocket formed O-p dominated valence bands. While electron carriers are found to be highly mobile, the hole carriers are localized. Our study reveals that an insulating phase can be realized in the metallic cubic …
A longstanding limitation of first-principles calculations of substitutional alloy phase diagrams is the difficulty to account for lattice vibrations. A survey of the theoretical and experimental literature seeking to quantify the impact of lattice vibrations on phase stability indicates that this effect can be substantial. Typical vibrational entropy differences between phases are of the order of 0.1 to 0.2 k_B/atom, which is comparable to the typical values of configurational entropy differences in binary alloys (at most 0.693 k_B/atom). This paper describes the basic formalism underlying ab…
We discuss hydrogen diffusion and solubility in aluminum alloyed Fe-Mn alloys. The systems of interest are subjected to tetragonal and isotropic deformations. Based on ab initio modelling, we calculate solution energies, then employ Oriani's theory which reflects the influence of Al alloying via trap site diffusion. This local equilibrium model is complemented by qualitative considerations of Einstein diffusion. Therefore, we apply the climbing image nudged elastic band method to compute the minimum energy paths and energy barriers for hydrogen diffusion. Both for diffusivity and solubility of…
In this work, TiFe-based alloys have been developed according to the stoichiometry Ti1-xAxFe1-yBy (A \equiv Zr; B \equiv Mn, V). The hydrogen solubility properties have been investigated to develop dynamic hydrides of Ti-based alloys for hydrogen storage applications. The hydrogenation behavior of these alloys has been studied, and their hydrogen storage capacities and kinetics have been evaluated. Several activation modes, including activation at high temperatures under hydrogen pressure, have been attempted for the as-milled powders. In order to clarify the structural / microstructural chara…
We applied the clustering technique using DTW (dynamic time wrapping) analysis to XRD (X-ray diffraction) spectrum patterns in order to identify the microscopic structures of substituents introduced in the main phase of magnetic alloys. The clustering is found to perform well to identify the concentrations of the substituents with successful rates (around 90%). The sufficient performance is attributed to the nature of DTW processing to filter out irrelevant informations such as the peak intensities (due to the incontrollability of diffraction conditions in polycrystalline samples) and the unif…
Tailoring properties of Heusler alloys by elemental substitution and electron counting: (Co$_{2-α}$Mn$_α$)FeGe, Co$_2$(Fe$_{1-β}$Mn$_β$)Ge, and (Co$_{2-α}$Fe$_α$)MnGe
A thermodynamic model based on the law of mass action is used to calculate concentrations of elementary point defects and to determine site preferences of solute atoms in ordered alloys. Combinations of lattice vacancies, antisite atoms and host interstitials that form equilibrium defects are enumerated for the CsCl (B2) and Ni2Al3 structures. For CsCl, in addition to the two substitutional sites, a distorted tetrahedral interstitial site is considered. For Ni2Al3, the Ni site, two distinct Al sites and a vacant, insterstitial-type Ni-site are considered. An equation of constraint among concen…
Differential scanning calorimetry (DSC) and magnetic measurements were performed to study the influence of ferromagnetic 3-d transition elements Fe and Co on structural and magnetic properties of ferromagnetic shape memory alloys Ni2MnGa. Addition of Fe or Co on the Ni sites decreases the temperature of martensitic phase transition Tm, whereas addition of Co on the Mn sites results in a considerable increase of Tm. Magnetic measurement revealed that Curie temperature TC increases upon substitution of Fe or Co for Ni. This observation is of importance for design of high temperature ferromagneti…
Density functional theory based computational study has been conducted in order to investigate the effect of substitution of Cr and Co components by Si on the structure, mechanical, electronic, and magnetic properties of the high entropy alloy CrCoNiFe. It is found that the presence of a moderate concentration of Si substitutes (up to 12.5 %) does not significantly reduce the structural and mechanical stability of CrCoNiFe while it may modify its electronic and magnetic properties. Based on that, Si is proposed as a cheap and functional material for partial substitution of Cr or Co in CrCoNiFe…
We study the electronic and local structural properties of pure and In-substituted $β$-Ga$_2$O$_3$ using density functional theory (DFT). Our main result is that the structural energetics of In in Ga$_2$O$_3$ causes most sites to be essentially inaccessible to In substitution, thus reducing the maximum In content in thi to somewhere between 12 and 25 \% in this phase. We also find that the gap variation with doping is essentially due to "chemical pressure", i.e. volume variations with doping.
We have developed a method to accurately and efficiently determine the vibrational free energy as a function of temperature and volume for substitutional alloys from first principles. Taking Ti$_{1-x}$Al$_x$N alloy as a model system, we calculate the isostructural phase diagram by finding the global minimum of the free energy, corresponding to the true equilibrium state of the system. We demonstrate that the anharmonic contribution and temperature dependence of the mixing enthalpy have a decisive impact on the calculated phase diagram of a Ti$_{1-x}$Al$_x$N alloy, lowering the maximum temperat…
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…
Microalloying elements tend to segregate to the matrix-precipitate phase boundaries to reduce the interfacial energy. The segregation mechanism is emerging as a novel design strategy for developing precipitation-hardened alloys with significantly improved coarsening resistance for high temperature applications. In this paper, we report a nanoscopic diffuse-interface thermodynamic model that describes multicomponent segregation behavior in two-phase substitutional alloys. Following classical approaches for grain boundaries, we employ the regular solution thermodynamics to establish segregation …
In a narrow composition range centered at Zn74.5Au10.5Yb15.0, Tsai-type icosahedral quasicrystal is formed in alloys quenched from 880 C. This quasicrystal belongs to the primitive type with the 6-dimensional lattice parameter a6D=7.378 A. The quasicrystal was not formed in the slowly cooled specimen, and was considered a metastable phase. The stable phase is a 2/1 approximant of the lattice parameter a2/1=23.271 A. This approximant forms exclusively in Zn76.0Au9.0Yb15.0 alloy annealed at 530 C. In addition, Zn70.5Au15.5Tb14.0 alloy annealed at 505 C forms a Tsai-type 1/1 approximant (a1/1=14.…
Structural transformation and magnetic properties of (Fe$_{0.7}$Co$_{0.3}$)$_2$B alloys doped with 5$d$ elements: A combined first-principles and experimental study
Structure-Property Correlation of Cr/Cu-MnFeCoNi High-Entropy Alloys for Alkaline Water Electrolysis
Rice University（莱斯大学）；Indian Institute of Technology, Kanpur（坎普尔印度理工学院）；University of Brasília（巴西利亚大学）；Indian Institute of Technology, Kharagpur（卡拉格普尔印度理工学院）；State University of Campinas（坎皮纳斯州立大学）；Federal University of Rio Grande do Norte（北里奥格兰德联邦大学）
The thermodynamic stability of the premartensite (PM) phase has been a topic of extensive investigation in shape memory alloys as it affects the main martensite phase transition and the related physical properties. In general, the PM phase is stable over a rather narrow temperature-composition range. We present here evidence for chemical pressure induced suppression of the main martensite transition and stabilization of the PM phase over a very wide temperature range from 300 K to around 5 K in a magnetic shape memory alloy (MSMA) Ni50Mn34In16 using magnetic susceptibility, synchrotron X-ray p…
Effects of the Co substitution have been observed on the structural, magnetic and magneto-transport properties of Fe2-xCoxMnSi alloy. Curie temperature (TC) and saturation magnetization (MS) of these alloys increased linearly with the Co substitution. Competitive magnetic interaction between ferromagnetic (FM) and anti-ferromagnetic (AFM) phases exists in Fe2-xCoxMnSi for x less than 0.2, AFM phase is completely disappears for x greater than or equal to 0.2. The value of Rhodes-Wohlfarth ratio pc/ps is greater than one for these alloys which is the characteristics of iterant magnetism present …
