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ß-ZrNiD1-x (for x≈0.1, near the ß-γ phase boundary) was found to possess a triclinic P1(overline) structure as determined by high-resolution neutron power diffraction. This is very different from the widely accepted orthohombic and distorted orthorhombic Cmcm structures previously proposed. In contrast to the single type of D site associated with these latter structures, the true ß-ZrNiD1-x structure contains two crystallographically distinct interstitial D sites: "Zr4Ni2" octahedral sites and "Zr4" tetrahedral sites, alternately ordered along the a direction. From first-principles calculations, the total energy of the P1(overline) structure was found to be ≈0.24 eV per unit cell lower than Cmcm-symmetry ZrNiD and could be rationalized in terms of different D local-bonding configurations and metal-deuterium interactions. Resultant phonon calculations based on this structure were also consistnet with the measured neutron vibrational spectrum.
Wu, H., Zhou, W., Udovic, T. J., Rush, J. J., Yildirim, T., Huang, Q., & Bowman, R. C. (2007). Structure and Interstitial Deuterium site of ß-phase ZrNi Deuteride. Retrieved from https://repository.upenn.edu/physics_papers/154
Date Posted: 18 May 2011
This document has been peer reviewed.