First Principles Phase Diagram Calculations for the Octahedral-Interstitial System ZrOX, 0 \leq X \leq 1/2

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概要

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• First principles based phase diagram calculations were performed for the octahedral-interstitial solid solution system \alphaZrOX (\alphaZr[\phantom{0}]1-XOX; [\phantom{0}] = vacancy; 0 \leq X \leq 1/2). The cluster expansion method was used for ground state analysis, and to calculate the phase diagram. The predicted diagram has four ordered ground-states in the range 0 \leq X \leq 1/2, but one of these, at X=5/12, is predicted to disproportionate at T\approx 20 K, well below the experimentally investigated range T \approx 420 K. Thus, at T \gtrsim 420 K, the first-principles based calculation predicts three ordered phases rather than the four that have been reported by experimentalists.

• 2012-01-15

著者

• Stokes Harold

  Department Of Physics And Astronomy

• Burton Benjamin

  Metallurgy Division National Institute of Standards and Technology, 100 Bureau Drive, Gaithersburg, MD 20899, U.S.A.

• van de

  Engineering and Applied Science Division, California Institute of Technology, 1200 E. California Blvd. MC 309-81, Pasadena, CA 91125, U.S.A.

• Stokes Harold

  Department of Physics and Astronomy, Brigham Young University, Provo, UT 84602, U.S.A.

関連論文

• First Principles Phase Diagram Calculations for the Octahedral-Interstitial System ZrOX, 0 \leq X \leq 1/2

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