The Structure of Liquid PbSiO3: Insight from Analysis and Visualization of Molecular Dynamics Data
Nguyen, Van Yen
Nguyen, Van Hong
Le, The Vinh
Nguyen, Van Hong
Le, The Vinh
The structural characteristics of liquid PbSiO3 have been investigated
by means of the molecular dynamics simulation. The simulations were done
in a microcanonical ensemble, using pair potentials. Models consisting
of 5000 atoms (1000 Pb, 1000 Si and 3000 O) were constructed at
different pressures and at temperatures 3200 K. The local structure and
network topology were analyzed through radial distribution function,
bond angle distributions and coordination number distribution. The local
environment around Pb atoms and continuity of silica and lead oxide
sub-networks as well as their change under compression are also
discussed in detail, moreover, we have used visualization techniques
illustrated network structure.
Chi tiết xin mời tham khảo tại http://repository.vnu.edu.vn/handle/VNU_123/55813
Title: | The Structure of Liquid PbSiO3: Insight from Analysis and Visualization of Molecular Dynamics Data |
Authors: | Nguyen, Van Yen Nguyen, Van Hong Le, The Vinh |
Keywords: | Structural phase;liquid;triclusters;simulation |
Issue Date: | 2015 |
Publisher: | H. : ĐHQGHN |
Series/Report no.: | Vol.31;No. 3 (2015) |
Description: | p. 15-22 |
URI: | http://repository.vnu.edu.vn/handle/VNU_123/55813 |
ISSN: | 2588-1124 |
Appears in Collections: | Mathematics and Physics |
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