Computer simulation of liquid and amorphous selenium

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. (C) 2003 Elsevier B.V. All rights reserved.