TY - GEN

T1 - Changes to alkali ion content adjacent to crystal-glass interfaces

AU - Rushton, Michael J. D.

AU - Grimes, Robin W.

AU - Owens, Scott L.

N1 - 31st Symposium on Scientific Basis for Nuclear Waste Management, Univ Sheffield, Immobilisat Sci Lab, Sheffield, ENGLAND, SEP 16-21, 2007

PY - 2008

Y1 - 2008

N2 - Atomic scale molecular dynamics simulations have been used to predict the location of glass modifying Na, Li and Mg species in a borosilicate Magnox type waste glass adjacent to interfaces with the (100) and (110) surfaces of MgO, CaO and SrO crystals. These simulations show a considerable increase in alkali and alkali earth concentration adjacent to specific interfaces. In particular, there are significant, systematic changes in Na, Li and Mg position and concentration as a function of both the crystal's terminating surface and composition.

AB - Atomic scale molecular dynamics simulations have been used to predict the location of glass modifying Na, Li and Mg species in a borosilicate Magnox type waste glass adjacent to interfaces with the (100) and (110) surfaces of MgO, CaO and SrO crystals. These simulations show a considerable increase in alkali and alkali earth concentration adjacent to specific interfaces. In particular, there are significant, systematic changes in Na, Li and Mg position and concentration as a function of both the crystal's terminating surface and composition.

U2 - 10.1557/PROC-1107-207

DO - 10.1557/PROC-1107-207

M3 - Cyfraniad i Gynhadledd

SN - 978-1-60511-079-0

VL - 1107

T3 - Materials Research Society Symposium Proceedings

SP - 207+

BT - Scientific Basis for Nuclear Waste Management XXXI

A2 - Lee, WE

A2 - Roberts, JW

A2 - Hyatt, NC

A2 - Grimes, RW

ER -