Ab initio study of the hygroscopic properties of borate crystals

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Title:	Ab initio study of the hygroscopic properties of borate crystals
Authors:	Lin, Zhe-shuai;Xu, L.-F.;Li, R.-K.;Wang, Zhi-zhong;Chen, Chuang-tian;Lee, Ming-Hsien;Wang, E.-G.;Wang, Ding-Sheng
Contributors:	淡江大學物理學系
Keywords:	boric acid;ab initio calculation;crystal structure;density functional theory;energy absorption;molecule;wettability
Date:	2004-12
Issue Date:	2013-07-09 15:17:18 (UTC+8)
Publisher:	College Park: American Physical Society
Abstract:	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.
Relation:	Physical Review B (Condensed Matter and Materials Physics) 70(23), 233104(4pages)
DOI:	10.1103/PhysRevB.70.233104
Appears in Collections:	[Graduate Institute & Department of Physics] Journal Article

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