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- W2009097682 abstract "We report on an extensive series of constant-pressure molecular-dynamics studies of the mixed-cyanide system (KBr${)}_{1mathrm{ensuremath{-}}mathrm{x}}$(KCN${)}_{mathrm{x}}$ and, in particular, we examine the effect of random strains on the formation of the low-temperature structure as a function of cyanide concentration. Our model provides an accurate description of the whole phase diagram for this system. In accord with experiment, samples in the ${mathrm{CN}}^{mathrm{ensuremath{-}}}$-rich regime transform, on cooling from the cubic high-temperature phase, to either orthorhombic, monoclinic, or rhombohedral, while samples in the ${mathrm{Br}}^{mathrm{ensuremath{-}}}$-rich regime remain cubic at all temperatures. By examining corresponding site-ordered systems, we show that the ground-state structure of the disordered samples is determined principally by a competition between translation-rotation-mediated ${mathrm{CN}}^{mathrm{ensuremath{-}}}$-${mathrm{CN}}^{mathrm{ensuremath{-}}}$ coupling, which tends to induce a transition, and strain-rotation coupling, which opposes it. The anomalous acoustic behavior which accompanies the transition is discussed." @default.
- W2009097682 created "2016-06-24" @default.
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- W2009097682 date "1989-09-01" @default.
- W2009097682 modified "2023-10-18" @default.
- W2009097682 title "Molecular-dynamics studies of the mixed cyanides: I. Structural transformations" @default.
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- W2009097682 doi "https://doi.org/10.1103/physrevb.40.4877" @default.
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