Molecular dynamics calculation of the Zr(Ni) enthalpy of mixing

Fabrizio Cleri, Giorgio Mazzone, Vittorio Rosato

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The Zr-terminal portion of the Ni-Zr phase diagram was studied by means of molecular dynamics simulations. The internal energy and the enthalpy of mixing at 300 K of the α- and β-Zr(Ni) solid solutions and of the Zr-Ni amorphous phase were calculated for Ni concentrations ≤10 at. %. The values of the enthalpy of mixing obtained are positive for the terminal solid solutions, and negative for the amorphous phase. This behavior is attributed to the differences in strain energy generated in the Zr lattice or in the amorphous phase by Ni atoms. Implications of these results relevant to the problem of amorphization in metallic systems by solid-state reactions are discussed. © 1996 American Institute of Physics.
Original languageEnglish
Pages (from-to)1701 - 1703
Number of pages3
JournalApplied Physics Letters
Issue number12
Publication statusPublished - 16 Sep 1996
Externally publishedYes


All Science Journal Classification (ASJC) codes

  • Physics and Astronomy (miscellaneous)

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