Ab initio study of the hygroscopic properties of borate crystals -: art. no. 233104

The hygroscopic properties of the borate crystals LiB3O5, CsB3O5, and CsLiB6O10 are studied by density-functional theory. It is found that the absorption energy and the diffusion mechanism of water molecules differ significantly for the three crystals. The deliquescent properties of borate crystals are determined mainly by the stress induced by water absorption. Our calculations are in good agreement with experimental observations.