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Abstract
Isostress molecular-dynamics (MD) simulations demonstrate that violations of the classical conditions for elastic stability predict the onset of $\mathrm{bc}\stackrel{\ensuremath{\rightarrow}}{c}\mathrm{hcp}$ transitions. Mechanical, geometric, and kinetic characteristics of the transitions are revealed in MD computations of shear moduli and the evolution of the crystal structure and its enthalpy. The transitions from bcc to hcp under isothermal-isobaric conditions are found to originate with thermally activated elastic instabilities that are associated with vanishing or diminishing shear moduli.
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