Microscopic structure and dynamics of molten Se50Te50 alloys.
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.
Katcho
N A
NA
Instituto de Química Física Rocasolano, CSIC, Serrano 119, E-28006 Madrid, Spain.
Zetterström
P
P
Lomba
E
E
Otero-Díaz
L C
LC
Wang
Y D
YD
Ren
Y
Y
Gruner
S
S