Microscopic structure and dynamics of molten SeTe alloys

In this work we investigate the microscopic structure and dynamics of the molten equimolar alloy, Se50 Te50 using a combination of neutron and x-ray diffraction experiments, reverse Monte Carlo analysis, and first principles molecular dynamics. The range of temperatures studied covers the semiconductor/metal transition. From our results it can be seen that the latter is associated with an increase in coordination numbers and a reduced tendency to heterocoordination. In agreement with previous inelastic neutron scattering experiments, our molecular dynamics calculation predict a certain widening of the stretching vibrational modes band in connection with the increase of coordination and the presence of longer bonds in the metallic phase. © 2007 American Institute of Physics.