Show simple item record

dc.contributorMaterials Science and Engineering Laboratory, Ceramics Division National Institute of Standards and Technology, Gaithersburg, MD USAen_US
dc.contributor.authorBurton, Benjamin P.
dc.identifier.citationCalphad Volume 37, June 2012, Pages 151–157en_US
dc.description.abstractThe group IV hexagonal closest packed (hcp) suboxides MOX (M = Ti, Zr or Hf) all exhibit octahedral interstitial ordering of oxygen, O, and vacancies, in solid solutions of the form View the MathML source, 0≤X≤1/2. By far, the most studied of these systems is ZrOX, because of issues related to the oxidation of Zircaloy cladding on UO2 fuel rods in light-water reactors. The hcp-based HfOX system has attracted less attention, and but Hafnium alloys are also potential cladding materials; e.g. for long-lived nuclear waste transmutation applications in Boiling Water Reactors. Also, investigating the chemical systematics of all three group IV suboxides enhances understanding of each binary system. In the ZrOX system, long-period superstructure (LPSS) phases were reported in samples with X≈1/3, but not predicted in a recent first principles phase diagram (FPPD) calculation; however, in the HfOX FPPD calculations described below, a cascade of closely related ordered structures is predicted at X≈1/3 and X≈1/2; this cascade strongly suggests a Devil’s Staircase; i.e. an infinite array of closely related structures with first-order transitions (singularities) between them.en_US
dc.description.sponsorshipNational Science Foundation DMR050013N ; ONR N00014-11-1-0261en_US
dc.rightsAttribution-NonCommercial-ShareAlike 3.0 United States*
dc.titleHf-Ox First principles phase diagram calculations for the octahedral-interstitial systemen_US

Files in this item


This item appears in the following Collection(s)

Show simple item record

Attribution-NonCommercial-ShareAlike 3.0 United States
Except where otherwise noted, this item's license is described as Attribution-NonCommercial-ShareAlike 3.0 United States