Symmetry Rule of the Landau Free Energy in the Phonon-Originating Phase Transition

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概要

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• We propose a pseudopotential model of the Landau free energy. A novel symmetry rule is manifested in the microscopic description of the model. Followed by ab initio calculations, a method of analyzing the mechanism of a weakly first-order phase transition is established. The model is applied to the pre-\omega phase transition in Zr metal and in Zr--20% Nb (Zr--20Nb) alloy. The criterion is elucidated for the commensurate (C) \omega-to-incommensurate (IC) \omega phase transition by estimating the soliton (anti-\omega phase wall) formation energy of the IC\omega phase. The quantitative calculation of the reaction path in the thermodynamical potential field has explained the crystal structural difference of the pre-omega phase between Zr metal (C structure) and Zr--20Nb alloy (IC structure). The results of the phase stability are summarized in a energy-phase diagram.

• 2013-08-15

著者

• KUBO Hiroshi

  Kanto Polytechnic College

• Khazaei Mohammad

  Institute For Materials Research Tohoku University

• Kubo Hiroshi

  Kanto Polytechnic University, Oyama, Tochigi 323-0813, Japan

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• Symmetry Rule of the Landau Free Energy in the Phonon-Originating Phase Transition

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