Abstract
Constant-pressure molecular dynamics has been used to study the effect of random strains on the low-temperature structure of ${(\mathrm{KBr})}_{1\ensuremath{-}x}{(\mathrm{KCN})}_{x}$ mixed crystals with $x\ensuremath{\approx}0.75$. In accord with experiment, systems with a random arrangement of ${\mathrm{Br}}^{\ensuremath{-}}$ ions transform on cooling from a cubic phase to either a rhombohedral or a monoclinic structure. For an ordered ${A}_{3}B$ anion sublattice, however, the ground-state structure is similar to that of pure KCN, namely orthorhombic. It is concluded that strain-rotation coupling plays a critical role in the destabilization of the orthorhombic phase.
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