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Polyamorphism of ice at low temperatures from constant-pressure simulations

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arxiv cond-mat/0404564 v1 pith:MGB2G2X6 submitted 2004-04-23 cond-mat.mtrl-sci cond-mat.stat-mech

Polyamorphism of ice at low temperatures from constant-pressure simulations

R. Martonak , D. Donadio , M. Parrinello (Computational Science , Department of Chemistry , Applied Biosciences , ETH Zurich , Lugano , Switzerland) This is my paper
classification cond-mat.mtrl-sci cond-mat.stat-mech
keywords amorphousannealedhigh-densityphenomenarangesimulationstemperaturescompression
verification ladder T0 review T1 audit T2 compute T3 formal T4 reserved
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We report results of MD simulations of amorphous ice in the pressure range 0 - 22.5 kbar. The high-density amorphous ice (HDA) prepared by compression of Ih ice at T = 80 K is annealed to T = 170 K at intermediate pressures in order to generate relaxed states. We confirm the existence of recently observed phenomena, the very high-density amorphous ice and a continuum of HDA forms. We suggest that both phenomena have their origin in the evolution of the network topology of the annealed HDA phase with decreasing volume, resulting at low temperatures in the metastability of a range of densities.

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