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An Instantaneous Normal Mode Description Of Relaxation In Supercooled Liquids, T. Keyes, G. V. Vijayadamodar, Ulrich Zurcher

Physics Faculty Publications

Relaxation in supercooled liquids is formulated from the instantaneous normal modes (INM) point of view. The frequency and temperature dependence of the unstable, imaginary frequency lobe of the INM density of states, ⟨ρu(ω,T)⟩ (for simplicity we write ω instead of iω), is investigated and characterized over a broad temperature range, 10⩾T⩾0.42, in the unit density Lennard-Jones liquid. INM theories of diffusion invoke Im-ω modes descriptive of barrier crossing, but not all imaginary frequency modes fall into this category. There exists a cutoff frequency ωc such that modes with ω<ωc correspond to “shoulder potentials,” whereas the potential profiles include barrier-crossing double wells for ω>ωc. Given that only modes with ω>ωc contribute to diffusion, …