First-principles study on the specific heat jump in the glass transition of silica glass and the Prigogine-Defay ratio.

The most important characteristic of glass transition is a jump in the specific heatΔCp. Despite its significance, no standard theory exists to describe it. In this study, first-principles molecular-dynamics simulations are used to describe the glass transition of silica glass.

First-principles study of the specific heat of glass at the glass transition with a case study on glycerol.

The standard method to determine the transition temperature () of glasses is the jump in the specific heat,ΔCp. Despite its importance, standard theory for this jump is lacking. The difficulties include lack of proper treatment of the specific heat of liquids, hysteresis, and the timescale issue.

Valence control of α-rhombohedral boron by electronic doping.

It was previously predicted that doping Li into semiconducting boron (α-rhombohedral) brought metallic character to the matrix and possibility a high-T(c) superconductor. However, experiments show that Li doping of α-rhombohedral boron is difficult. In this paper, the potential for Li doping of boron is re-examined using the ab initio pseudopotential method.