Department of Physics Papers

Document Type

Journal Article

Date of this Version

2-9-2007

Abstract

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.

Comments

H. Wu et al. (2007). Structure and interstitial deuterium sites of ß-phase ZrNi deuteride. Physical Review B 75, 064105.

© 2007 The American Physical Society
http://dx.doi.org/10.1103/PhysRevB.75.064105

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Date Posted: 18 May 2011

This document has been peer reviewed.