First-principles investigation of the phase stability of zirconium |
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| Authors: | S A Ostanin V Yu Trubitsyn |
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| Institution: | (1) Physicotechnical Institute, Ural Branch of the Russian Academy of Sciences, 426001 Izhevsk, Russia |
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| Abstract: | The total energy, the equilibrium lattice spacing, and the bulk modulus of the observed phases of zirconium are calculated
by the full-potential LMTO method. Quantitative agreement with experiment is obtained for the volume and pressure of the structural
transition ω → β. The behavior and prominent features of the electronic structure for Zr phases existing at high pressure are discussed, along
with the role of the ground 4p states in the transition ω → β.
Fiz. Tverd. Tela (St. Petersburg) 39, 1933–1934 (November 1997) |
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