Ab initio molecular dynamics simulation of Na-doped aluminosilicate glasses and glass-water interaction
The structure and properties of sodium aluminosilicate (NAS) glasses are investigated using ab initio molecular dynamics and density functional calculations. Four NAS glass models of about 700 atoms with composition (SiO2)0.6(Al2O3)0.4-x(Na2O)x with Na/Al ratio R = 0.0, 0.5, 1.0 and 1.5 are construc...
| Main Authors: | , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
AIP Publishing LLC
2019-07-01
|
| Series: | AIP Advances |
| Online Access: | http://dx.doi.org/10.1063/1.5092617 |