Open AccessMicrostructure of liquid lithium silicate under influence of pressure
Author(s) -
Quynh Truong Duc,
Dung Tran Thanh,
Do Van Dung
Publication year - 2020
Publication title -
kalpa publications in engineering
Language(s) - English
Resource type - Conference proceedings
ISSN - 2515-1770
DOI - 10.29007/nljl
Subject(s) - lithium (medication) , silicate , microstructure , materials science , range (aeronautics) , molecular dynamics , silicon , thermodynamics , chemistry , composite material , metallurgy , physics , computational chemistry , organic chemistry , medicine , endocrinology
The microstructural characteristics of liquid lithium silicate (Li2SiO3) are investigated by means of molecular dynamics simulation using the Born-Mayer pairwise potentials. The simulations were performed on the systems with up to 2025 atoms (consist of 750 Li, 375 Si, and 1125 O atoms) at 3200K in the 0-30 GPa pressure range. The microstructure of liquid Li2SiO3 is analyzed via pair radial distribution functions (PRDFs), coordination distributions, angular distributions. The results show that the structure of the liquid lithium silicate consists the basic structural units TO4 (T= Li, Si) at ambient pressure, and these units decrease as the pressure increases. Besides, the shape and size of the basic structural units are slightly dependent on pressure. Calculations also indicate that calculated data agree well with the experimental ones.