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Computer simulation of liquid and amorphous selenium

par Caprion, Didier ;Schober, Herbert H.R.
Référence Journal of non-crystalline solids, 326-327, page (369-373)
Publication Publié, 2003-10

Article révisé par les pairs

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Résumé :

We report molecular dynamics simulations of liquid and amorphous Se at pressures from 0 to 6 GPa for different quench rates. The atomic volume depends strongly on the quench rate, in contrast to the small variation of the atomic enthalpy. The glass transition temperature T g, extrapolated to a quench rate of order K/s, agrees within 20% with experiment. Applying a pressure of 1 GPa, T g is raised by 37 K. © 2003 Elsevier B.V. All rights reserved.