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Flat branches and pressure amorphization
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DOI：10.1016/S0022-3093(02)01511-9.png)
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摘要
En 中文
After summarizing the phenomenology of pressure amorphization (PA), we present a theory of PA based on the notion that one or more branches of the phonon spectrum soften and flatten with increasing pressure. The theory expresses the anharmonic dynamics of the flat branches in terms of local modes, represented by lattice Wannier functions, which are in turn used to construct an effective Hamiltonian. When the low-pressure structure becomes metastable with respect to the high-pressure equilibrium phase and the relevant branches are sufficiently flat, transformation into an amorphous phase is shown to be kinetically favored because of the exponentially large number of both amorphous phases and reaction pathways. In effect, the critical-size nucleus for the first-order phase transition is found to be reduced to a single unit cell, or nearly so. Random nucleation into symmetrically equivalent local configurations characteristic of the high-pressure structure is then shown to overwhelm any possible domain growth, and an 'amorphous' structure results. (C) 2002 Elsevier Science B.V. All rights reserved.
Keyword:
ALPHA-QUARTZ
FIRST-PRINCIPLES
MOLECULAR-DYNAMICS
ELASTIC INSTABILITY
PHASE-TRANSITIONS
LATTICE-DYNAMICS
AMORPHOUS PHASES
BATIO3
FE2SIO4
SOLIDS
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