THE ENERGETICS AND STRUCTURE OF THE HYDROGARNET DEFECT IN GROSSULAR -A COMPUTER-SIMULATION STUDY

Authors
WRIGHT K FREER R CATLOW CRA
Citation
K. Wright et al., THE ENERGETICS AND STRUCTURE OF THE HYDROGARNET DEFECT IN GROSSULAR -A COMPUTER-SIMULATION STUDY, Physics and chemistry of minerals, 20(7), 1994, pp. 500-503
Citations number
29
Categorie Soggetti
Mineralogy
Journal title
Physics and chemistry of minerals → ACNP
ISSN journal
03421791
Volume
20
Issue
7
Year of publication
1994
Pages
500 - 503
Database
ISI
SICI code
0342-1791(1994)20:7<500:TEASOT>2.0.ZU;2-Z
Abstract
We have used computer simulation methods to model the structure and en ergetics of the hydrogarnet defect in grossular. The predicted structu re is in good agreement with experimental data. The calculated energy for the reaction of water with grossular to form the hydrogarnet defec t is 1.02 Ev (98 kJ mol-1). This low energy of reaction suggests that such defects will be common in garnets where they could play an import ant role in effecting processes such as atomic transport.