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Showing 2004 · cond-mat.mtrl-sciShow all
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cond-mat.mtrl-sci2004★ 1 cited
Simulation of structural phase transitions by metadynamics
R. Martonak, A. Laio, M. Bernasconi +3
We describe here in detail the recently introduced methodology for simulation of structural transitions in crystals. The applications of the new scheme are illustrated on various k…
cond-mat.mtrl-sci2004
Polyamorphism of ice at low temperatures from constant-pressure simulations
R. Martonak, D. Donadio, M. Parrinello
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 anne…