title: Microscopic structure and dynamics of molten Se50Te50 alloys.
abstract: In this work we investigate the microscopic structure and dynamics of the molten equimolar alloy, Se(50)Te(50) 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.
authors.affiliation: Instituto de Química Física Rocasolano, CSIC, Serrano 119, E-28006 Madrid, Spain.
authors.forename: N A
authors.initials: NA
authors.lastname: Katcho
authors.forename: P
authors.initials: P
authors.lastname: Zetterström
authors.forename: E
authors.initials: E
authors.lastname: Lomba
authors.forename: L C
authors.initials: LC
authors.lastname: Otero-Díaz
authors.forename: Y D
authors.initials: YD
authors.lastname: Wang
authors.forename: Y
authors.initials: Y
authors.lastname: Ren
authors.forename: S
authors.initials: S
authors.lastname: Gruner