Structure of phosphorus-selenium glasses: results from ab initio moleculardynamics simulations

Authors
Sergi, A Ferrario, M Buda, F McDonald, IR
Citation
A. Sergi et al., Structure of phosphorus-selenium glasses: results from ab initio moleculardynamics simulations, MOLEC PHYS, 98(11), 2000, pp. 701-707
Citations number
15
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
MOLECULAR PHYSICS
ISSN journal
00268976 → ACNP
Volume
98
Issue
11
Year of publication
2000
Pages
701 - 707
Database
ISI
SICI code
0026-8976(20000610)98:11<701:SOPGRF>2.0.ZU;2-L
Abstract
Car-Parrinello molecular dynamics calculations have been carried out for ph osphorus-selenium mixtures of compositions corresponding to overall stoichi ometries PSe and P2Se. Comparison of the calculated structure factors with those obtained in neutron scattering experiments suggests that the real mat erials are characterized by the presence of substantial numbers of well def ined molecular units.