The pressure dependence of the structural properties of liquid arsenic (l-As) is studied in detail by ab initio molecular dynamics simulations and X-ray diffraction experiments. In this study, we have clarified that network structures consisting mainly of As4 units exist at lower pressures and that the correlation between the As4 units is the origin of an intermediate-range order, which is seen as a prepeak of the static structure factor. When the pressure increases, the intermediate-range order disappears and structural change occurs gradually. At approximately 7 GPa, the pair distribution function and the bond angle distribution show some similarities to those of the simple cubic structure as seen in the high-pressure phase of crystalline As.
ASJC Scopus subject areas
- Physics and Astronomy(all)