In alloys exhibiting substitutional disorder, the variety of atomic environments manifests itself as a `disorder broadening' in their core level binding energy spectra. Disorder broadening can be measured experimentally, and in principle can be used to deduce information about specific atomic environments within a sample. However, progress in this endeavor is hampered by the lack of a model for this phenomenon which can treat complex systems. In this work we describe such a model. The model is used to elucidate the relationship between charge transfer, atomic environment, and disorder broadening in complex systems, with a focus on the problem of characterizing the interface quality of CuNi multilayers. We also validate the model against the results of ab initio electronic structure calculations. Several counterintuitive aspects of the disorder broadening phenomenon are uncovered, an understanding of which is essential for the correct interpretation of experimental results. For instance, it is shown that systems with inhomogeneous concentration profiles can exhibit disorder broadenings significantly larger than random alloys. Furthermore in some systems a `disorder narrowing' is even possible.
We present a methodology for the investigation of dislocation energetics in segregated alloys based on Monte Carlo simulations which equilibrate the topology and composition of the dislocation core and its surroundings. An environment-dependent partitioning of the system total energy into atomic contributions allows us to link the atomistic picture to continuum elasticity theory. The method is applied to extract core energies and radii of 60 degrees glide dislocations in segregated SiGe alloys which are inaccessible by other methods.
The atomic-level tunability that results from alloying multiple transition metals with d electrons in concentrated solid solution alloys (CSAs), including high-entropy alloys (HEAs), has produced remarkable properties for advanced energy applications, in particular, damage resistance in high-radiation environments. The key to understanding CSAs radiation performance is quantitatively characterizing their complex local physical and chemical environments. In this study, the local structure of a FeCoNiCrPd HEA is quantitatively analyzed with X-ray total scattering and extended X-ray absorption fi…
We have investigated the local atomic structure of amorphous TM-Ti alloys (TM = Co, Ni, Cu) produced by Mechanical Alloying by means of EXAFS analyses on TM and Ti K-edges. Coordination numbers and interatomic distances for the four alloys where found and compared. EXAFS results obtained indicated a shortening in the unlike pairs TM-Ti as the difference between $d$ electrons of TM and Ti atoms increases, suggesting an increase in the chemical short range order (CSRO) from TM = Co to Cu.
A novel low cost, near equi-atomic alloy comprising of Al, Cu, Fe and Mn is synthesized using arc-melting technique. The cast alloy possesses a dendritic microstructure where the dendrites consist of disordered FCC and ordered FCC phases. The inter-dendritic region is comprised of ordered FCC phase and spinodally decomposed BCC phases. A Cu segregation is observed in the inter-dendritic region while dendritic region is rich in Fe. The bulk hardness of the alloy is ~ 380 HV, indicating significant yield strength.
We refute recent claims that ultrafast atomic jumps as observed in quasicrystals (QC) could be called phasons in many crystalline alloys by pointing out that there is a genuine conceptual difference between the hopping dynamics in an imperfect crystal containing a substantial number of vacancies, and the hopping dynamics due to phason motion in QC.
The unique optical and electronic properties of two-dimensional transition metal dichalcogenides (2D TMDs) make them promising materials for applications in (opto-)electronics, catalysis and more. Specifically, alloys of 2D TMDs have broad potential applications owing to their composition-controlled properties. Several important challenges remain regarding controllable and scalable fabrication of these alloys, such as achieving control over their atomic ordering (i.e. clustering or random mixing of the transition metal atoms within the 2D layers). In this work, atomic layer deposition (ALD) is…
The substitutional atomic distance model for predicting lattice thermal conductivity in alloys
School of Energy and Power Engineering, Huazhong University of Science and Technology（华中科技大学能源与动力工程学院）；College of Science, National University of Defense Technology（国防科技大学理学院）
Bettini et al. [Nature Nanotech 1, 182 (2006)] reported the first experimental realization of linear atomic chains (LACs) composed of different atoms (Au and Ag). Different contents of Au and Ag were observed in the chains from what found in the bulk alloys, which rises the question of what is the wire composition if in equilibrium with a bulk alloy. In this work we address the thermodynamic driving force for species fractionation in LACs under tension, and we present density-functional theory results for Ag-Au chain alloys. A pronounced stabilization of wires with an alternating Ag-Au sequenc…
The propagation of dislocations in random crystals is evidenced to be governed by atomic-scale avalanches whose the extension in space and the time intermittency characterizingly diverge at the critical threshold. Our work is the very first atomic-scale evidence that the paradigm of second order phase transitions applies to the depinning of elastic interfaces in random media.
The atomic structure of Guinier-Preston (G.P.) zone in an Mg-Zn-Gd alloy has been determined by combining atomic resolution high angle annular dark field (HAADF) scanning transmission electron microscopy (STEM) and first-principles calculation. The G.P. Zone consists of three atomic layers paralleling to (0001) plane of Mg matrix, where two outer layers enrich with Gd while the middle layer enriches with Zn. Moreover, it is found that most of the structures reported previously are unstable and should converge to the present result after atomic relaxation, even though the atomic species and pos…
The effects of atomic short-range order on the properties of Pb(Zr_{1-x}Ti_x)O_3 alloy in its morphotropic phase boundary (MPB) are predicted by combining first-principles-based methods and annealing techniques. Clustering is found to lead to a compositional expansion of this boundary, while the association of unlike atoms yields a contraction of this region. Atomic short-range order can thus drastically affect properties of perovskite alloys in their MPB, by inducing phase transitions. Microscopic mechanisms responsible for these effects are revealed and discussed.
Common substitutional isovalent semiconductor alloys usually form disordered metastable phases with positive excess formation enthalpies (ΔH). In contrast, monolayer alloys of transition metal dichalcogenides (TMDs) MX2 (M = Mo, W; X = S, Se) always have negative ΔH, suggesting atomic ordering, which is, however, not yet experimentally observed. Using first-principles calculations, we find that the negative ΔH of cation-mixed TMD alloys results from the charge transfer from weak Mo-X to nearest strong W-X bonds and the negative ΔH of anion-mixed TMD alloys comes from the larger energy gain due…
The internal oxidation of Sn was investigated to understand the oxidation kinetics of monophase CuSn alloys. SnO2 particles were characterized by analytical transmission electron microscopy. The orientation relationship between SnO2 and Cu was determined with a special emphasis on the atomic scale structure of Cu/SnO2 interfaces (misfit dislocations and chemical structure). Habit planes with a pure oxygen plane terminating the SnO2 phase are greatly favored and large misfits promote the growth of plate shaped precipitates.
Strengthening in age-hardenable alloys is mainly achieved through nano-scale precipitates whose formation paths from the atomic-scale, solute-enriched entities are rarely analyzed and understood in a directly-verifiable way. Here, we discover a pathway for the earliest-stage precipitation in Al-Mg-Si alloys: solute clustering leading to three successive variants of FCC clusters, followed by the formation of non-FCC $GP$-$zones$. The clusters, which originally assume a spherical morphology ($C1$), evolve into elongated clusters and orient themselves on $\{111\}_{Al}$ ($C2$) and subsequently on …
The authors developed a new analysis technique for atomic disorder structures in full-Heusler alloys using x-ray diffraction (XRD) with Co-Ka and Cu-Ka sources. The developed technique can quantitatively evaluate all the atomic disorders for the exchanges between X, Y, and Z atoms in full-Heusler X2YZ alloys. In particular, the technique can treat the DO3 disorder that cannot be analyzed by ordinary Cu-Ka XRD. By applying this technique to full-Heusler Co2FeSi alloy thin films formed by rapid thermal annealing (RTA), RTA-temperature (TA) dependence of the atomic disorders was revealed. The sit…
Probing the transport properties of Cantor-Wu alloys by means of femtosecond and nanosecond laser ablation
Munich University of Applied Sciences HM（慕尼黑应用科学大学）；University of Bristol（布里斯托大学）；Ludwig-Maximilians-Universität München（慕尼黑大学）；University of West Bohemia（西波希米亚大学）
We report on an atomic-scale X-ray Photon Correlation Spectroscopy study on Fe-rich FeAl in the B2-ordered regime revealing effective <111>-exchanges of atoms on the Al-sublattice. The diffusion mechanism responsible for these exchanges is the dominating process for chemical diffusion and therefore controls long-range material transport in the system. Comparison with previous atomistic results shows that the dominance of further exchanges can be characteristic at moderate temperatures where the system is highly ordered.
Alloys expand or contract as concentrations change, and the resulting relationship between atomic volume and alloy content is an important property of the solid. While a well-known approximation posits that the atomic volume varies linearly with concentration (Zen`s law), the actual variation is more complicated. Here we use an apparent size of the solute (solvent) atom and the elasticity to derive explicit analytical expressions for the atomic volume of binary solid alloys. Two approximations, continuum and terminal, are proposed. Deviations from Zen`s law are studied for 22 binary alloy syst…
We present a simple ionic model which successfully reproduces the various types of compositional long-range order observed in a large class of complex insulating perovskite alloys. The model assumes that the driving mechanism responsible for the ordering is simply the electrostatic interaction between the different ionic species. A possible new explanation for the anomalous long-range order observed in some Pb relaxor alloys, involving the proposed existence of a small amount of Pb^4+ on the B sublattice, is suggested by an analysis of the model.
Ingress of hydrogen is often linked to catastrophic failure of Ti-alloys. Here, we quantify the hydrogen distribution in fully \b{eta} and α+\b{eta} Ti-Mo alloys by using atom probe tomography. Hydrogen does not segregate at grain boundaries in the fully \b{eta} sample but segregates at some α/\b{eta} phase boundaries with a composition exceeding 20 at.% in the α+\b{eta} sample. No stable hydrides were observed in either sample. The hydrogen concentration in \b{eta} phases linearly decreases from ~13 at. % to ~4 at. % with increasing Mo-content, which is ascribed to the suppression of hydrogen…
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…
X-ray reflectivity studies reveal atomic-level surface-segregation at the free surface of the eutectic Au71Sn29 liquid alloy. The surface-segregation extends up to three layers, in which the top layer is almost a pure monolayer of Sn, the second layer is almost a pure monolayer of Au and the third layer appears to be slightly enhanced in Au. Although the surface-segregation concentration profiles can be qualitatively accounted for by the theories of Defay-Prigogine and Strohl-King, they cannot satisfactorily account for the measured surface tension. PACS numbers: 61.20.-p, 61.10.-i, 68.03.-g
Using first-principles calculations based on density functional theory, we have studied the mechanical, electronic, and magnetic properties of Heusler alloys, namely, Ni$_{2}BC$ and Co$_{2}BC$ ($B$ = Sc, Ti, V, Cr and Mn as well as Y, Zr, Nb, Mo and Tc; $C$ = Ga and Sn). On the basis of electronic structure (density of states) and mechanical properties (tetragonal shear constant), as well as magnetic interactions (Heisenberg exchange coupling parameters), we probe the properties of these materials in detail. We calculate the formation energy of these alloys in the (face-centered) cubic austeni…
We present the results of large scale molecular dynamics simulations aimed at understanding the origins of high friction coefficients in pure metals, and their concomitant reduction in alloys and composites. We utilize a series of targeted simulations to demonstrate that different slip mechanisms are active in the two systems, leading to differing frictional behavior. Specifically, we show that in pure metals, sliding occurs along the crystallographic slip planes, whereas in alloys shear is accommodated by grain boundaries. In pure metals, there is significant grain growth induced by the appli…
Compositional effects in NaK alloy clusters have been studied using bond order length strength notation and density functional theory calculations. The results reveal binding energy shifts of the NaK alloy clusters under different elemental compositions. Atomic arrangements that can be used to predict the structures of stable experimental NaK alloys were also obtained. Our study of these alloy nanoclusters has uncovered a trend correlating atomic position and composition with binding energy. We believe this data will help in the experimental preparation of alloy nanoclusters.
Ti has a high affinity for hydrogen and is a typical hydride formers. Ti-hydride are brittle phases which probably cause premature failure of Ti-alloys. Here, we used atom probe tomography and electron microscopy to investigate the hydrogen distribution in a set of specimens of commercially pure Ti, model and commercial Ti-alloys. Although likely partly introduced during specimen preparation with the focused-ion beam, we show formation of Ti-hydrides along α grain boundaries and α/\b{eta} phase boundaries in commercial pure Ti and α+\b{eta} binary model alloys. No hydrides are observed in the …
Whereas exceptional mechanical and radiation performances have been found in the emergent medium- and high-entropy alloys (MEAs and HEAs), the importance of their complex atomic environment, reflecting diversity in atomic size and chemistry, to defect transport has been largely unexplored at the atomic level. Here we adopt a local structure approach based on the atomic pair distribution function measurements in combination with density functional theory calculations to investigate a series of body-centered cubic (BCC) MEAs and HEAs. Our results demonstrate that all alloys exhibit local lattice…
High temperature atomic configurations of fcc Fe-Cr-Ni alloys with alloy composition close to austenitic steel are studied in statistical thermodynamic simulations with effective interactions obtained in ab initio calculations. The latter are done taking longitudinal spin fluctuations (LSF) into consideration within a quasiclassical phenomenological model. It is demonstrated that magnetic state affects greatly the alloy properties and in particular, it is shown that the LSF substantially modify the bonding and interatomic interactions of fcc Fe-Cr-Ni alloys even at ambient conditions. The calc…
Conventional crystalline alloys usually possess a low atomic size difference in order to stabilize its crystalline structure. However, in this article, we report a single phase chemically complex alloy which possesses a large atomic size misfit usually unaffordable to conventional alloys. Consequently, this alloy develops a rather complex atomic-scale chemical order and a highly distorted crystalline structure. As a result, this crystalline alloy displays an unusually high elastic strain limit (~2%), about ten times of that of conventional alloys, and an extremely low internal friction (< 2E-4…
We have used density functional theory to study the structural stability of surface alloys. Our systems consist of a single pseudomorphic layer of $M_xN_{1-x}$ on the Ru(0001) surface, where $M$ = Fe or Co, and $N$ = Pt, Au, Ag, Cd, or Pb. Several of the combinations studied by us display a preference for atomically mixed configurations over phase-segregated forms. We have also performed further {\it ab initio} calculations to obtain the parameters describing the elastic interactions between atoms in the alloy layer, including the effective atomic sizes at the surface. We find that while elast…
We present a study of the elongation and rupture of gold-silver alloy nanowires. Atomistic details of the evolution were derived from time-resolved atomic resolution transmission electron microscopy and molecular dynamics simulations. The results show the occurrence of gold enrichment at the nanojunction region, leading to a gold-like structural behavior even for alloys with minor gold content. Our observations have also revealed the formation of mixed (Au and Ag) linear atomic chains.
Since the pioneering efforts of Duwez and coworkers in 1965, when a solid amorphous phase of Pd-Si ($a$-PdSi) was obtained in the vicinity of the eutectic concentration, much work has been done. However, some points related to the atomic structures remain to be systematized. In this work, 8 amorphous Pd$_{100-c}$Si$_{c}$ alloys (c = 2.5, 5, 10, 13.34, 15, 17.5, 20, and 22 at %) were generated by molecular dynamics $ab$ $initio$ simulations; the short-range structure is analyzed using several correlation functions, like Pair Distribution Functions, reduced Pair Distribution Functions, Plane Ang…
High entropy alloys add a new dimension, atomic-scale randomness and the associated scale-dependent composition fluctuations, to the traditional metallurgical axes of time-temperature-composition-microstructure. Alloy performance is controlled by the energies and motion of defects (dislocations, grain boundaries, vacancies, cracks, ...). Randomness at the atomic scale can introduce new length and energy scales that can control defect behavior, and hence control alloy properties. The axis of atomic-scale randomness combined with the huge compositional space in multicomponent alloys thus enables…
A local and medium range atomic structure model for the face centred icosahedral (fci) Mg25Y11Zn64 alloy has been established in a sphere of r = 27 A. The model was refined by least squares techniques using the atomic pair distribution (PDF) function obtained from synchrotron powder diffraction. Three hierarchies of the atomic arrangement can be found: (i) five types of local coordination polyhedra for the single atoms, four of which are of Frank-Kasper type. In turn, they (ii) form a three-shell (Bergman) cluster containing 104 atoms, which is condensed sharing its outer shell with its neighb…
Thin film metallic glasses undergoing devitrification can form partially crystallized or fully crystallized materials with novel structural and magnetic properties. The development of desired and tunable properties of such systems drives the need to understand the mechanism of their thermal evolution at the atomic level. Co-sputtered amorphous Ni-Zr alloy thin films which were thermally annealed in steps of 200 deg C from room temperature up to 800 deg C, were observed to undergo an amorphous-to-crystalline transformation. Evolutions in local atomic structure, including oxide formation and dep…
Predicting the mechanical failure of parts in service requires understanding their deformation behavior, and associated dynamic microstructural evolution up to the near-atomic scale. Solutes are known to interact with defects generated by plastic deformation, thereby affecting their displacement throughout the microstructure and hence the material mechanical response to solicitation. This effect is studied here in a polycrystalline Ni-based superalloy with two different Nb contents that lead to a significant change in their creep lifetime. Creep testing at 750C and 600 MPa shows that the high-…
A quantitative description of the configurational part of the total energy of metallic alloys with substantial atomic size difference cannot be achieved in the atomic sphere approximation: It needs to be corrected at least for the multipole moment interactions in the Madelung part of the one-electron potential and energy. In the case of a random alloy such interactions can be accounted for only by lifting the atomic sphere and single-site approximations, in order to include the polarization due to local environment effects. Nevertheless a simple parameterization of the screened Coulomb interac…
Al occupancy and local structure (bond length and bond angles) for monoclinic \b{eta}-(AlxGa1-x)2O3 alloys, with Al compositions (x) up to 90%, have been determined from Rietveld refinement of x-ray diffraction data. Al atom preferentially occupies octahedron (Oh) atomic site in comparison to tetrahedron (Td) atomic site. However, sizable number of Td atomic sites i.e. 20% for Al composition of 5% remain occupied by Al atoms, which is found to increase sharply with Al composition. The Oh atomic sites are not fully occupied by Al atoms even for Al composition of 90%. The lattice parameters (ban…
Understanding early stages of low-temperature hydrogen-driven direct co-reduction of Fe-Ni mixed oxide thin films at the near atomic scale
Chair for Materials Discovery and Interfaces, Institute for Materials, Ruhr-Universität Bochum（鲁尔大学材料研究所材料发现与界面讲席）；Max Planck Institute for Sustainable Materials（马克斯·普朗克可持续材料研究所）；Center for Interface Dominated High Performance Materials (ZGH), Ruhr-Universität Bochum（鲁尔大学界面主导高性能材料中心）
The possibility of solid solution formation in high entropy alloys (HEAs) has been calculated for alloys with four to seven elements, using a rule previously reported. Thirty elements were included: transition elements of the fourth, fifth and sixth periods of the periodic table, and aluminum. A total of 2,799,486 systems were analyzed. The percentage of solid solutions that would be formed in HEAs decreases from 35.9% to 26.4%, as the number of elements increases from four to seven. The structure of the solid solutions, fcc, bcc or a mixture of fcc and bcc, that would be formed, has been pred…
Body-centered cubic (bcc) Fe-Mn systems are known to exhibit a complex and atypical magnetic behaviour from both experiments and 0 K electronic-structure calculations, which is due to the half-filled 3d-band of Mn. We propose effective interaction models for these alloys, which contain both atomic spin and chemical variables. They were parameterized on a set of key density functional theory (DFT) data, with the inclusion of non-collinear magnetic configurations being indispensable. Two distinct approaches, namely a knowledge-driven and a machine-learning approach have been employed for the fit…
Inverse Heusler alloy Mn2CoAl thin films, known as a spin-gapless semiconductor (SGS), grown by three different methods: ultra-high vacuum magnetron spattering, Ar-ion beam assisted sputtering, and molecular beam epitaxy, are investigated by comparing their electric transport properties, microstructures and atomic-level structures. Of the samples, the Mn2CoAl thin film grown by MBE consists of Mn- and Co-rich phases, the structures of which are determined to be the L21B-type and disordered L21-type, respectively, according to anomalous XRD analysis. None of them forms the XA-type structure exp…
Surface alloys are a highly tunable class of low dimensional materials with the opportunity to tune and control the spin and charge carrier functionalities on the nanoscale. Here, we focus on the atomic and mesoscopic structural details of three distinctive binary rare-earth-noble metals (RE/NM) surface alloys by employing scanning tunneling microscopy (STM) and low energy electron diffraction (LEED). Using Dysprosium as the guest element on fcc(111) noble metal substrates, we identify the formation of non-commensurate surface alloy superstructures which exhibit homogeneous moiré patterns for …
The diffusion kinetics in a CoCrFeMnNi high entropy alloy is investigated by a combined radiotracer--interdiffusion experiment applied to a pseudo-binary Co$_{15}$Cr$_{20}$Fe$_{20}$Mn$_{20}$Ni$_{25}$ / Co$_{25}$Cr$_{20}$Fe$_{20}$Mn$_{20}$Ni$_{15}$ couple. As a result, the composition-dependent tracer diffusion coefficients of Co, Cr, Fe and Mn are determined. The elements are characterized by significantly different diffusion rates, with Mn being the fastest element and Co being the slowest one. The elements having originally equiatomic concentration through the diffusion couple are found to r…
We investigate the formation of long-period stacking ordered (LPSO) structure for Mg-Y-Zn ternary alloys based on the short-range order (SRO) tendency of energetically competitive disordered phases. We find that unisotropic SRO tendencies for structures with stacking faults cannot be simply interpreted by arithmetic average of SRO for constituent fcc and hcp stackings, indicating that the SRO should be significantly affected by periodically-introduced stacking faults. We also find that SRO for neighboring Y-Zn pair, which should have positive sign to form specific L12 type cluster found in LPS…
The experimental data in the literature for the hcp phase of the Mg-Al-Zn ternary system have been critically reviewed. Based on the concentration profiles from the literature, the diffusion coefficients have been re-extracted using the Hall method for the impurity diffusion, and the Sauer-Freise and the Whittle-Green strategies for interdiffusion coefficients in binary and ternary systems, respectively. Moreover, extra interdiffusion coefficients were obtained from the Darken-type couples, which present relative maxima or/and minima at the concentration profiles. This information was assessed…
Co2MnAl has been predicted to have Weyl points near Fermi level which is expected to give rise to exotic transverse transport properties such as large anomalous Hall(AHE) and Nernst effects(ANE) due to large Berry curvature. In this study, the effect of Fermi level position and atomic ordering on AHE and ANE in Co2MnAl1-xSix were studied systematically. The Co2MnAl film keeps B2-disordred structure regardless of annealing temperature, which results in much smaller anomalous Hall conductivity sigma_xy and transverse Peltier coefficient sigma_xy than those calculated for L21-ordered Co2MnAl. Our…
The first-principles calculations of the electronic structures and the interband optical conductivity (OC) spectra have been performed for the stoichiometric Fe$_{2}$MnGa alloy with L2$_{1}$ and L1$_{2}$ types of atomic ordering. The calculated optical properties of Fe$_{2}$MnGa alloy for the L2$_{1}$ and L1$_{2}$ phases are complemented by the experimental OC spectra for bulk and thin film Fe-Mn-Ga alloy samples near the stoichiometry 2:1:1 with L2$_{1}$ and L1$_{2}$ (for bulks) as well as the body-centered-cubic and face-centered-cubic (for films) structures, respectively. A reasonable agree…
The atomic ordering in complex perovskite alloys is investigated by the cluster variation method (CVM). For the 1/3\{111\}-type ordered structure, the order-disorder phase transition is the first order, and the order parameter of the 1:2 complex perovskite reaches its maximum near x=0.25. For the 1/2\{111\}-type ordered structure, the ordering transition is the second order. Phase diagrams for both ordered structures are obtained. The order-disorder line obeys the linear law.
Recently, a giant spin splitting has been observed in surface alloys on noble metal (111) surfaces as a result of a strong structural modification at the surface as well as the large atomic spin-orbit interaction (SOI) of the alloy atoms. These surface alloys are an ideal playground to manipulate both the size of the spin splitting as well as the position of the Fermi level as it is possible to change the atomic SOI as well as the relaxation by varying alloy atoms and substrates. Using spin- and angle-resolved photoemission spectroscopy in combination with quantitative low energy electron diff…
Many mixed ionic/electronic conductors (MIECs) applied in fuel cell electrodes can be considered as alloys between perovskite oxides and ordered oxygen vacancy compounds. For example, in the model MIEC (STF), low oxygen diffusion barrier exist in SrTiO3 lattice, when it has been mixed with SrFeO2.5 with intrinsic oxygen deficiency, the ionic conductivity can be greatly improved. Meanwhile, the electronic conductivity can be optimized by controlling the defect chemistry of the alloy. However, the configurational space is too large in such alloys so that it is difficult for direct atomic modelin…
In this work, polycrystalline NiCrGa half Heusler alloy, which is predicted to be half-metallic ferromagnet from first principles calculations, has been synthesized by arc meting technique and its structural, magnetic as well as the electronic properties have been studied. The measured x-ray diffraction (XRD) pattern shows the signature of a disordered structure. From the magnetization measurements, there is no evidence of ferromagnetic ordering observed in this system down to the lowest temperature studied. Instead, the system shows the signature of an antiferromagnetic ordering at very low t…
