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Register a new userIdentification of phase components in Zr-Ni and Hf-Ni intermetallic compounds; Investigations by perturbed angular correlation spectroscopy and first principles calculations
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Time-differential perturbed angular correlation (TDPAC) measurements have been carried out in stoichiometric ZrNi$_3$ and HfNi$_3$ intermetallic compounds using $^{181}$Ta probe in the temperature range 77-1073 K considering the immense technological applications of Zr-Ni and Hf-Ni intermetallic compounds. In ZrNi$_3$, four components due to the production of Zr$_2$Ni$_7$, Zr$_8$Ni$_{21}$, Zr$_7$Ni$_{10}$ and ZrNi$_3$ have been found at room temperature. The HfNi$_3$ sample produces five electric quadrupole interaction frequencies at room temperature. The phase HfNi$_3$ is strongly produced in stoichiometric sample of HfNi$_3$ where two non-equivalent Hf sites are found to be present. Besides this phase, two other phases due to Hf$_2$Ni$_7$ and Hf$_8$Ni$_{21}$ have been found but, we do not observe any phase due to Hf$_7$Ni$_{10}$. X-ray diffraction, TEM/energy dispersive X-ray spectroscopy (EDX) and TEM-selected area electron diffraction (SAED) measurements were used to further characterize the investigated materials and it was found that these results agree with the TDPAC results. In order to confirm findings from TDPAC measurements, density functional theory (DFT) based calculations of electric field gradients (EFG) and asymmetry parameters at the sites of $^{181}$Ta probe nucleus were performed. Our calculated results are found to be in excellent agreement with the experimental results.
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Numerous technological applications of Ni-based Zr and Hf intermetallic alloys promoted comprehensive studies in Zr$_8$Ni$_{21}$ and Hf$_8$Ni$_{21}$ by perturbed angular correlation (PAC) spectroscopy, which were not studied earlier until this report. The different phases produced in the samples have been identified by PAC and X-ray diffraction (XRD) measurements. Using $^{181}$Hf probe, two non-equivalent Zr/Hf sites have been observed in both Zr$_8$Ni$_{21}$ and Hf$_8$Ni$_{21}$ compounds. From present PAC measurements in Zr$_8$Ni$_{21}$, a component due to the production of Zr$_7$Ni$_{10}$ by eutectic reaction from the liquid metals is also observed. The phase Zr$_7$Ni$_{10}$, however, is not found from the XRD measurement. In Zr$_8$Ni$_{21}$, while the results do not change appreciably up to 973 K exhibit drastic changes at 1073 K. In Hf$_8$Ni$_{21}$, similar results for the two non-equivalent sites have been found but site fractions are in reverse order. In this alloy, a different contaminating phase, possibly due to HfNi$_3$, has been found from PAC measurements but is not found from XRD measurement. Density functional theory (DFT) based calculations of electric field gradient (EFG) and asymmetry parameter ($eta$) at the sites of $^{181}$Ta probe nucleus allowed us to assign the observed EFG fractions to the various lattice sites in (Zr/Hf)$_8$Ni$_{21}$ compounds.
Crystalline phases formed in stoichiometric Zr$_9$Ni$_{11}$ and Hf$_9$Ni$_{11}$ have been studied by perturbed angular correlation (PAC) spectroscopy, XRD and TEM/SAED measurements. In Zr$_9$Ni$_{11}$, the phases Zr$_9$Ni$_{11}$ ($sim$89%) and Zr$_8$Ni$_{21}$ ($sim$11%) have been found at room temperature from PAC measurements. At 773 K, Zr$_9$Ni$_{11}$ partially decomposes to Zr$_7$Ni$_{10}$ and at 973 K, it is completely decomposed to ZrNi and Zr$_7$Ni$_{10}$. In Hf$_9$Ni$_{11}$, a predominant phase ($sim$81%) due to HfNi is found at room temperature while the phase Hf$_9$Ni$_{11}$ is produced as a minor phase ($sim$19%). No compositional phase change at higher temperature is found in Hf$_9$Ni$_{11}$. Phase components found from XRD and TEM/SAED measurements are similar to those observed from PAC measurements. Electric field gradients in Zr$_9$Ni$_{11}$ and Hf$_9$Ni$_{11}$ have been calculated by density functional theory (DFT) using all electron full potential (linearized) augmented plane wave plus local orbitals [FP-(L)APW+lo] method in order to assign the phase components.
The phonon and thermodynamic properties of rare-earth-aluminum intermetallics AlRE (RE=Y, Gd, Pr, Yb) with B2-type structure are investigated by performing density functional theory and density functional perturbation theory within the quasiharmonic approximation. The phonon spectra and phonon density of states, including the phonon partial density of states and total density of states, have been discussed. Our results demonstrate that the density of states is mostly composed of Al states at the high frequency. The temperature dependence of various quantities such as the thermal expansions, the heat capacities at constant volume and constant pressure, the isothermal bulk modulus, and the entropy are obtained. The electronic contribution to the specific heat is discussed, and the presented results show that the thermal electronic excitation affecting the thermal properties is inessential.
We synthesized strontium titanate SrTiO$_3$ (STO), Zr doped $text{Sr}_text{1-x}text{Zr}_text{x}text{Ti}text{O}_3$ and (Zr, Ni) co-doped $text{Sr}_text{1-x}text{Zr}_text{x}text{Ti}_text{1-y}text{Ni}_text{y}text{O}_3$ samples using solid state reaction technique to report their structural, electrical and magnetic properties. The cubic $Pm$-$3m$ phase of the synthesized samples has been confirmed using Rietveld analysis of the powder X-ray diffraction pattern. The grain size of the synthesized materials was reduced significantly due to Zr doping as well as (Zr, Ni) co-doping in STO. The chemical species of the samples were identified using energy-dispersive X-ray spectroscopy. We observed forbidden first order Raman scattering at 148, 547 and 797 cm$^{-1}$ which may indicate nominal loss of inversion symmetry in cubic STO. The absence of absorption at 500 cm$^{-1}$ and within 600-700 cm$^{-1}$ band in Fourier Transform Infrared spectra corroborates Zr and Ni as substitutional dopants in our samples. Due to 4% Zr doping in $text{Sr}_text{0.96}text{Zr}_text{0.04}text{Ti}text{O}_3$ sample dielectric constant, remnant electric polarization, remnant magnetization and coercivity were increased. Notably, in the case of 4% Zr and 10% Ni co-doping we have observed clearly the existence of both FE and FM hysteresis loops in $text{Sr}_{0.96}text{Zr}_{0.04}text{Ti}_{0.90}text{Ni}_{0.10}text{O}_3$ sample. In this co-doped sample, the remnant magnetization and coercivity were increased by $sim$1 and $sim$2 orders of magnitude respectively as compared to those of undoped STO. The coexistence of FE and FM orders in (Zr, Ni) co-doped STO might have the potential for interesting multiferroic applications.
The present work examines the effect of alloying elements (denoted X) on the ideal shear strength for 26 dilute Ni-based alloys, Ni$_{11}$X, as determined by first-principles calculations of pure alias shear deformations. The variations in ideal shear strength are quantitatively explored with correlational analysis techniques, showing the importance of atomic properties such as size and electronegativity. The shear moduli of the alloys are affirmed to show a strong linear relationship with their ideal shear strengths, while the shear moduli of the individual alloying elements were not indicative of alloy shear strength. Through combination with available ideal shear strength data on Mg alloys, a potential application of the Ni alloy data is demonstrated in the search for a set of atomic features suitable for machine learning applications to mechanical properties. As another illustration, the predicted Ni ideal shear strengths play a key role in a predictive multiscale framework for deformation behavior of single crystal alloys at large strains as shown by the simulated stress-strain curves.
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