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Massobrio, Carlo; Celino, Massimo; Pasquarello, Alfredo
Istituto Nazionale per la Fisica della Materia, Unita di Ricerca Roma1 (Italy); Institut Romand de Recherche Numerique en Physique des Materiaux (IRRMA), CH-1015 Lausanne (Switzerland)2003
Istituto Nazionale per la Fisica della Materia, Unita di Ricerca Roma1 (Italy); Institut Romand de Recherche Numerique en Physique des Materiaux (IRRMA), CH-1015 Lausanne (Switzerland)2003
AbstractAbstract
[en] In a search for the physical origin of the first sharp diffraction peak (FSDP) in the concentration-concentration partial structure factor SCC (k) of disordered network-forming materials, we perform first-principles molecular dynamics simulations of liquid GeSe4 (l-GeSe4) and liquid SiSe2 (l-SiSe2). These systems are designed to provide clues on the relationship between the appearance of an FSDP in the SCC(k) structure factor and the degree of chemical order. Short-range chemical order is more pronounced in l-GeSe4 and in l-SiSe2 than in liquid GeSe2. For the latter system, our level of theory does not reproduce the FSDP in the experimentally observed SCC (k) structure factor. We find that a distinct FSDP shows up in the partial structure factor SCC (k) for l-GeSe4. In SCC (k) for l-SiSe2, we also find a feature at the FSDP location, although it is smaller compared to GeSe4. Given the tight correlation existing between chemical order and ionicity, these results suggest that the ionic character of the bonds plays a crucial role in inducing concentration fluctuations at intermediate-range distances
Source
CECAM workshop on atomic structure and transport in glassy networks; Lyon (France); 24-26 Jun 2002; S0953-8984(03)54810-X; Available online at http://stacks.iop.org/0953-8984/15/S1537/c31603.pdf or at the Web site for the Journal of Physics. Condensed Matter (ISSN 1361-648X) http://www.iop.org/; Country of input: International Atomic Energy Agency (IAEA)
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