Distribution of Cr atoms in Fe_{100-x}Cr_x alloys with x \le 25 within the first two coordination shells, 1NN-2NN, around probe 57Fe atoms was studied by means of the Mössbauer Spectroscopy. Clear evidence was found that the distribution is characteristic of a given atomic configuration. Only the configurations with Cr atoms situated in 2NN exhibit a quiasi-random distribution, while those with Cr atoms present in 1NN shell and those with Cr atoms in both shells is evidently not random showing clastering or anticlastering features. These findings are novel and much more complete than the up-to-date knowledge according to which there is an inversion of the short-range order parameter at x = 11. The inversion in the present study was found only for the configuration with one Cr atom in 1NN. On average, Cr atoms are distributed almost randomly within the 1NN-2NN volume for x \eq ~10, and do cluster for larger x.
While producing comparable efficiencies and showing similar properties when probed by conventional techniques, such as Raman, photoluminescence and X-ray diffraction, two thin film solar cell materials with complex structures, such as quaternary compound CZTSe, may in fact differ significantly in their microscopic structures. In this work, laser induced modification Raman spectroscopy, coupled with high spatial resolution and high temperature capability, is demonstrated as an effective tool to obtain important structure information beyond that the conventional characterization techniques can o…
We present small angle neutron scattering (SANS) data collected on polycrystalline Ni$_{1-x}$V$_x$ samples with $x\geq0.10$ with confirmed random atomic distribution. We aim to determine the relevant length scales of magnetic correlations in ferromagnetic samples with low critical temperatures $T_c$ that show signs of magnetic inhomogeneities in magnetization and $μ$SR data. The SANS study reveals signatures of long-range order and coexistence of short-range magnetic correlations in this randomly disordered ferromagnetic alloy. We show the advantages of a polarization analysis in identifying t…
Accurately quantifying swelling of alloys that have undergone irradiation is essential for understanding alloy performance in a nuclear reactor and critical for the safe and reliable operation of reactor facilities. However, typical practice is for radiation-induced defects in electron microscopy images of alloys to be manually quantified by domain-expert researchers. Here, we employ an end-to-end deep learning approach using the Mask Regional Convolutional Neural Network (Mask R-CNN) model to detect and quantify nanoscale cavities in irradiated alloys. We have assembled the largest database o…
A nanocrystalline metal's strength increases significantly as its grain size decreases, a phenomenon known as the Hall-Petch relation. Such relation, however, breaks down when the grains become too small. Experimental studies have circumvented this problem in a set of Ni-Mo alloys by stabilizing the grain boundaries (GB). Here, using atomistic simulations with a machine learning-based interatomic potential (ML-IAP), we demonstrate that the inverse Hall-Petch relation can be correctly reproduced due to a change in the dominant deformation mechanism as the grain becomes small in the Ni-Mo polycr…
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.
Synchrotron X-ray microtomography and skeletonisation method were used to study the true 3D network structures and morphologies of the Fe-rich intermetallic phases in Al-5.0%Cu-0.6%Mn alloys with 0.5% and 1.0% Fe. It was found that, the Fe-phases in the 1.0%Fe alloy have node lengths of 5-25m; while those in the 0.5%Fe alloy are of 3-17 m. The Fe-phases in the 1.0%Fe alloy also developed sharper mean curvature with wider distribution than those in the 0.5%Fe alloy. Combining SEM studies of the deeply-etched samples, the true 3D structures of 4 different type Fe-phases in both alloys are also r…
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.
A Fe89.15Cr10.75 alloy in a heavily strained (by cold rolling) and strain-relaxed states was studied by means of the conversion electrons Mössbauer spectroscopy (CEMS). Analysis of the spectra in terms of a two-shell model revealed significant differences between the studied samples, in particular, in values of the hyperfine field, a distribution of Cr atoms within the first two neighbor-shells, the latter was expressed in terms of the short-range order parameters, and in the magnetic texture.
A series of structural polytypes formed in an Mg-1at.%Zn-2at.%Y alloy has been identified, which are reasonably viewed as long-period stacking derivatives of the hcp Mg structure with alternate AB stacking of the close-packed atomic layers. Atomic-resolution Z-contrast imaging clearly revealed that the structures are long-period chemical-ordered as well as stacking-ordered; unique chemical order along the stacking direction occurs as being synchronized with a local faulted stacking of AB'C'A, where B' and C' layers are commonly enriched by Zn/Y atoms.
We report on the observation of rich variety of crystallographic phase formation in RexMo1-xS2 alloy for x < 0.5. For x < 0.23, no low dimensional super-structural modulation is observed and inter-cation hybridization remains discrete forming dimers to tetramers with increasing Re concentration. For x > 0.23, super-strutural modulaton is observed. Depending on the Re concentrations (x = 0.23, 0.32, 0.38 and 0.45) and its distributions, various types of cation hybridization results in rich variety of low dimensional super-structural modulation as directly revealed by high resolution transmissio…
Recrystallisation phenomena in an ultrafine-grained Al-Mg-Si alloy revealed by correlative in situ EBSD and TEM heating
Graz University of Technology（格拉茨工业大学）；Graz Centre for Electron Microscopy (FELMI-ZFE)（格拉茨电子显微镜中心）；Montanuniversität Leoben（莱奥本矿业大学）；Institute of Aeronautics and Space, Brazilian Air Force（巴西空军航空与航天研究所）
Different techniques of the X-ray Diffraction Line Profile Analysis (XRDLPA) have been used to assess the microstructure of the irradiated Zr-1.0%Nb-1.0%Sn-0.1%Fe alloy. The domain size, microstrain, density of dislocation and the stacking fault probabilities of the irradiated alloy have been estimated as a function of dose by the Williamson-Hall Technique, Modified Rietveld Analysis and the Double Voigt Method. A clear signature in the increase in the density of dislocation with the dose of irradiated was revealed. The analysis also estimated the average density of dislocation in the major sl…
A low-temperature magnetism was revealed in a series of sigma-Fe(100-x)Mo(x) alloys (x=45-53). Its characterization has been done using vibrating sample magnetometry, Mössbauer spectroscopy, and ac magnetic susceptibility. The magnetic ordering temperature was determined to lie in the range of 46 K for x=45 and 22K for x=53, and the ground magnetic state was found to be typical of a spin-glass.
The effect of He-ion irradiation on a short-range ordering in model Fe100-xCrx (x=5.8, 10.75, 15.15) was studied by means of conversion electrons Mossbauer spectroscopy. The alloys were irradiated to the dose of 7.5 dpa with ions of 0.25 and 2.0 MeV. The short-range order was expressed in terms of the Warren-Cowley parameters: alpha1 (for the first nearest-neighbor shell), alpha2 (for the second nearest-neighbor shell) and alpha12 (for both shells). For all alloys and both energies a clustering of Cr atoms was revealed, as far as alpha1 and alpha2 are considered, yet its degree was found to be…
A redistribution of Cr atoms related to a phase decomposition (PD) caused by an isothermal annealing at 415 C in a 15.15 at%Cr Fe-Cr alloy was studied in an ex-situ way by the conversion electrons Mössbauer spectroscopy. Analysis of the spectra in terms of a two-shell model enabled determination of probabilities of 17 different atomic configurations and average numbers of Cr atoms within the first (1NN) and the second (2NN) neighbor shells versus annealing time, separately. The annealing-time evolution of these numbers, expressed in terms of the Cowley-Warren short-range order (SRO) parameters…
The magnetic atom diffusion at the interface between CoMn alloy and MnGa layer with annealing is studied using x-ray magnetic circular dichroism (XMCD) analysis. We found that the spins in bcc CoMn are coupled parallel to those in perpendicularly magnetized MnGa layer under the as-grown conditions, while the post-annealing modulates the interfacial magnetic coupling to antiferromagnetic in Co. The element-specific hysteresis curves at each absorption edge revealed the large coercive fields in Mn and Co through the exchange coupling with MnGa. After the annealing process, the changes of XMCD sp…
Effect of a quenching medium (water, liquid nitrogen and block of brass) on a short-range ordering in Fe(100-x)Cr(x) (x less than 19) alloys was studied with the Moessbauer spectroscopy. The distribution of Cr atoms was expressed in terms of the Cowley-Warren short-range order (SRO) parameters: alpha1 for the first neighbor-shell, alpha2 for the second neighbor-shell and alpha12 for both neighbor-shells. It was revealed that none of the quenching media resulted in a random distribution of atoms, yet the degree of randomness was the highest for the samples quenched onto the block of brass. The …
The effects of various heat treatments on the microstructure and hardness of new Ni56Ti41Hf3 and Ni56Ti36Hf8 (atomic %) alloys were studied to evaluate the suitability of these materials for tribological applications. A solid-solution strengthening effect due to Hf atoms was observed for the solution annealed (SA) Ni56Ti36Hf8 alloy (716 HV), resulting in a comparable hardness to the Ni56Ti41Hf3 alloy containing 54 vol.% of Ni4Ti3 precipitates (707 HV). In the Ni56Ti41Hf3 alloy, the maximum hardness (752 HV), achieved after aging at 300C for 12 h, was attributed to dense, semi-coherent precipit…
Phase separation in strained and strain-free samples of Fe84.85Cr15.15 induced by an isothermal annealing at 402 deg C up to 3888 h was studied by means of the Mossbauer spectroscopy. The measured Fe-site spectra were analyzed with two different procedures viz. a hyperfine field distribution and a two-shell superposition methods. Information relevant to the kinetics of the separation process, concentration of Cr in Fe-rich phase, short-range ordering and magnetic texture was obtained based on values of spectral parameters. In particular, the following quantities pertinent to the kinetics were …
The origin of the anomalous, 400% increase of the piezoelectric coefficient in Sc$_x$Al$_{1-x}$N alloys is revealed. Quantum mechanical calculations show that the effect is intrinsic. It comes from a strong change in the response of the internal atomic coordinates to strain and pronounced softening of C$_{33}$ elastic constant. The underlying mechanism is the flattening of the energy landscape due to a competition between the parent wurtzite and the so far experimentally unknown hexagonal phases of the alloy. Our observation provides a route for the design of materials with high piezoelectric …
The tribological performance and underlying deformation behavior of Ni55Ti45, Ni54Ti45Hf1 and Ni56Ti36Hf8 alloys were studied using rolling contact fatigue (RCF) testing and transmission electron microscopy (TEM). TEM results of the as-machined RCF rods, prepared using focus ion beam, revealed some damage very close to the surface. TEM results after initial RCF cycling showed that additional damage was mainly confined to deformation bands that propagated several microns into the sample. These bands formed via localized dislocation slip, possibly on multiple slip systems, within the B2 matrix a…
Effect of He ion irradiation on three model Fe(100-x)Cr(x) alloys (x =5.8, 10.75 and 15.15) was investigated with the conversion electron Mössbauer spectroscopy. The study of the alloys irradiated with 25 keV ions revealed that the strongest effect occured in the Fe(84.85)Cr(15.15) sample where an inversion of a short-range-order (SRO) parameter was found. Consequently, the investigation of the influence of the irradiation dose, D, was carried out on the chromium-most concentrated sample showing that the average hyperfine field, <B>, the average angle between the normal to the sample's surface…
An archetypical spin-glass metallic alloy, Cu0.83Mn0.17, is studied by means of an ab-initio based approach. First-principles calculations are employed to obtain effective chemical, strain-induced and magnetic exchange interactions, as well as static atomic displacements, and the interactions are subsequently used in thermodynamic simulations. It is shown that the calculated atomic and magnetic short-range order accurately reproduces the results of neutron-scattering experiments. In particular, it is confirmed that the alloy exhibits a tendency toward ordering and the corresponding ordered pha…
In the Al-Co-Cu alloy system, both the decagonal quasicrystal with the space group of $P\overline{10}m2$ and its approximant Al$_{13}$Co$_4$ phase with monoclinic $Cm$ symmetry are present around 20 at.% Co-10 at.% Cu. In this study, we examined the crystallographic features of prepared Al-(30-x) at.% Co-x at.% Cu samples mainly by transmission electron microscopy in order to make clear the crystallographic relation between the decagonal quasicrystal and the monoclinic Al$_{13}$Co$_4$ structure. The results revealed a coexistence state consisting of decagonal quasicrystal and approximant Al$_{…
An Al-11.3Li-0.11Sc (at. %) alloy was double-aged to induce first alpha'-Al3Sc and then delta'-Al3Li precipitates. Atom-probe tomography revealed both single-phase delta'-precipitates and core-shell alpha'/delta'-precipitates (with respective average radii of 16 and 27 nm, and respective volume fractions of 12 and 9%) conferring a high strength to the alloy. Although the delta'-shells contain little Sc (~0.027 at. %), the alpha'-cores have a high Li content, with an average composition of Al0.72(Sc0.17 Li0.11). The Li concentrations within the delta'-phase and the Li interfacial excess at the …
The great tunability of the properties of halide perovskites presents new opportunities for optoelectronic applications as well as significant challenges associated with exploring combinatorial chemical spaces. In this work, we develop a framework powered by high-throughput computations and machine learning for the design and prediction of mixed cation halide perovskite alloys. In a chemical space of ABX$_{3}$ perovskites with a selected set of options for A, B, and X atoms, pseudo-cubic structures of compounds with B-site mixing are simulated using density functional theory (DFT) and several …
The effect of He+ ion irradiation on a distribution of Cr atoms in model (EFDA) Fe(100-x)Cr(x) (x=5.8, 10.75, 15.15) was studied by means of conversion electrons Mossbauer spectroscopy. The alloys were irradiated to the dose of 1.2E16 ions per cm2 (7.5 dpa) with He+ of 0.25 and 2.0 MeV. The distribution of Cr atoms within the first two coordination shells around the probe Fe atoms was expressed in terms of the Warren-Cowley short-range order parameters alpha1 (first-neighbour shell, 1NN), alpha2 (second-neighbour shell, 2NN) and alpha12 (1NN+2NN. In non-irradiated alloys alpha1 was positive an…
Two intermetallic FeAl compounds with Al content of 70.68 and 72.17 at.pct were studied using Mössbauer spectroscopy (5 to 296 K) and X-ray diffraction (15 to 300 K). The compounds were found to crystallize in the orthorhombic Cmcm space group (eta-phase). The collected data revealed that dynamics of the Fe atoms (harmonic in entire temperature range) is significantly different that Al atoms. For the latter strong anharmonicity was evidenced. Moreover, it was found that partial filling of the different Al sites leads to occurrence of low and high symmetry coordination of Fe atoms, which was re…
While lean Mg-Zn-Ca alloys are promising materials for temporary implants, questions remain on the impact of Zn and Ca. In this context, the precipitation in Mg-1.5Zn-0.25Ca (ZX20, in wt.%) was investigated upon linear heating from about room temperature to 400 C, with a particular focus on the debated ternary precipitate phase. Three exothermic differential scanning calorimetry (DSC) peaks were observed at 125, 250 and 320 C. The microstructure at the end of these peaks (205, 260 and 350 C) was probed in a multiscale correlative approach using atom probe tomography (APT) and transmission elec…
For the first time, cyclic re-austenitization is carried out for additively manufactured high-strength low-alloy (HSLA) steels in order to refine the microstructure by reducing the prior austenite grain (PAG) size. In this work, HSLA-100 steels processed using laser powder bed fusion (LPBF) technique are subjected to several cycles of re-austenitization using quenching dilatometry. Microstructure characterization for every cycle revealed the presence of bainite, martensite and martensite/austenite (M/A) islands. From the analysis of the dilatometry curves and extensive microstructure character…
