THESTRUCTURE OF Pb–PbO–SiO2 GLASS VIA MOLECULAR DYNAMICS SIMULATION

TASK Quarterly

AGNIESZKA WITKOWSKA¹  GIORGIO MANCINI¹  SANDRO FELIZIANI²  GRZEGORZ BERGMAŃSKI²  JAROSŁAW RYBICKI² 

[1] TASK Computer Centre;Gdansk University of Technology, Faculty of Technical Physics and Applied Mathematics;

关键词: lead-silicate glasses;    oxide glasses;    medium-range order;    ring analysis;    molecular dynamics simulations;   

DOI  :  

来源: DOAJ

【 摘 要 】

The paper is dedicated to a molecular dynamics (MD) study of the structure of partially reduced lead-silicate glass of composition 1Pb 1PbO 1SiO2. The simulations have been performed in the constant volume regime, using a two-body potential (Born-Mayer repulsive forces, and Coulomb forces due to full ionic charges). The system was initially prepared as a well equilibrated hot melt, and then slowly cooled down to 300K. The information on short-range correlations were obtained in a conventional way (from pair and angular distribution functions), while the medium-range order was studied via cation-anion ring analysis. In the paper, the short- and medium range order in the simulated system is discussed and compared with the structure of a glassy completely reduced system, i.e. 2Pb 1SiO2 and unreduced one, i.e. 2PbO 1SiO2 glass.

【 授权许可】

Unknown