Premium
Molecular Dynamic Simulations: Structural Origins of BaF 2 /Ba 1 − x R x F 2 + x /RF 3 Nanocrystals Formation from Phase Separated Fluoroaluminosilicate Glass: A Molecular Dynamic Simulation Study (Adv. Theory Simul. 10/2019)
Author(s) -
Zhao Junjie,
Xu Xiuxia,
Ren Kai,
Luo Zhou,
Qiao Xvsheng,
Du Jincheng,
Qiu Jianbei,
Fan Xianping,
Qian Guodong
Publication year - 2019
Publication title -
advanced theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.068
H-Index - 17
ISSN - 2513-0390
DOI - 10.1002/adts.201970034
Subject(s) - fluoride , oxide , phase (matter) , crystallography , ionic bonding , chemistry , analytical chemistry (journal) , materials science , inorganic chemistry , ion , metallurgy , organic chemistry , chromatography
An immiscible model is proposed to describe the fluorosilicate glasses. It is constituted of separated oxide phases (Greaves's modified random network), separated fluoride phases (Poulain's ionic glass model) and phase interfaces (double faced Al 3+ ‐like cations to bridge O 2− and F − ). More details can be found in article number 1900062 by Junjie Zhao, Xvsheng Qiao, Jincheng Du, and co‐workers.