A model-potential approach for bismuth (I).: Densification and melting curve calculation

In spite of the intricacy of its phase diagram, a pertinent investigation of bismuth at high pressure is possible with the help of a model-potential, if perturbation expansion is extended up to third order, as evidenced by the calculations presented here (phonon spectrum of phase I, prediction of volume collapse in the vicinity of 25 kbar, structure factor of liquid Bi, melting curve, etc.). (C) 2001 Elsevier Science B.V. All rights reserved.