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- W2079462660 abstract "The first-principles linear-muffin-tin-orbital method has been applied in studying the two-step phase transition induced by ion mixing in Mo - Fe multilayers which has been observed recently. Three different structures, i.e., cubic , hexagonal , and tetragonal , of have been considered in our study. The results are presented in the form of the total energy as a function of the lattice constant, the cohesive properties, and the density of states for the three structures. In agreement with experiment, the structure is found to be more stable than either the or structures, which indicates the possibility of a phase transition from the hexagonal close-packed (hcp) to the face-centred cubic (fcc) form. The predicted lattice constants of these two phases fit very well with the experimental ones. The densities of states are also used to analyse the relative stability of different structures in the Mo - Fe system." @default.
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- W2079462660 date "1997-06-16" @default.
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- W2079462660 title "A first-principles investigation of the solid-state phase transition in the Mo - Fe system" @default.
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- W2079462660 doi "https://doi.org/10.1088/0953-8984/9/24/024" @default.
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