Crystalline phases in Zr9Ni11 and Hf9Ni11 intermetallics; Investigations by perturbed angular correlation spectroscopy and ab initio calculations

S. K. Dey; C. C. Dey; S. Saha; G. Bhattacharjee; J. Belošević-Čavor; D. Toprek

doi:10.1016/j.jssc.2018.10.001

paper

Crystalline phases in Zr9Ni11 and Hf9Ni11 intermetallics; Investigations by perturbed angular correlation spectroscopy and ab initio calculations

arXiv:1712.04258 · doi:10.1016/j.jssc.2018.10.001

Abstract

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.

arXiv admin note: text overlap with arXiv:1703.10035