Density variations in liquid tellurium: Roles of rings, chains and cavities

2010

Liquid tellurium has been studied by density-functional/molecular-dynamics simulations at 560, 625, 722, and 970 K and by high-energy x-ray diffraction (HEXRD) at 763 K and 973 K. The HEXRD measurements agree very well with earlier neutron-scattering data of Menelle et al. The density maximum near the melting point (722 K) reflects the competition between twofold and threefold local coordination, which results in chain formation and changed ring statistics at lower $T$, and the variation with $T$ of the volume of cavities ($26--35\text{ }\mathrm{%}$ of the total). A higher-order gradient expansion of the exchange-correlation functional is needed to describe structural details. Changes in th…