No data available.
Please log in to see this content.
You have no subscription access to this content.
No metrics data to plot.
The attempt to load metrics for this article has failed.
The attempt to plot a graph for these metrics has failed.
The full text of this article is not currently available.
Theoretical study of hydration in Y2
: Effects on structure and negative thermal expansion
10.Bojan A. Marinkovic, Monica Ari, Roberto R. de Avillez, Fernando Rizzo, Fabio F. Ferreira, Kimberly J. Miller, Michel B. Johnson, and Mary Anne White, Chem. Mater. 21, 2886 (2009).
14.M. M. Wu, Y. Z. Cheng, J. Peng, X. L. Xiao, D. F. Chen, R. Kiyanagi, J. S. Fieramosca, S. Short, J. Jorgensen, and Z. B. Hu, Mater. Res. Bull. 42, 2090 (2007).
18.J. Peng, M. M. Wu, H. Wang, Y. M. Hao, Z. B. Hu, Z. X. Yu, D. F. Chen, R. Kiyanagic, J. S. Fieramosca, S. Short, and J. Jorgensen, J. Alloy. Compd. 453, 49 (2008).
Article metrics loading...
We report ab-initio calculations of water absorption in Y2
3O12. The absorption geometry of H2O in Y2
3O12 and the binding property between H2O and Y2
3O12 have been first identified. Our calculated results show that water is chemisorbed in Y2
3O12 with O of the water binding to the Y3+ cation, which is further strengthened by hydrogen bonding between each of the hydrogen atoms of H2O and the bridge O in Y2
3O12, shared by polyhedrons YO6 and MoO4. The absorption of water leads to a reduced angle of Y-O-Mo and shortened Y-Mo distance, and consequently volume contraction of the material, almost linearly with the increasing number of water molecules per unit cell, up to eight in total. In addition, our phonon calculation show that the transverse vibration of Y-O-Mo is restricted due to water absorption, which in turn hinders the NTE, as it is mainly originated from this vibrational mode. Our results clarify further the fundamental mechanisms of the large volume shrinkage and the lost NTE of the framework oxide due to water absorption.
Full text loading...
Most read this month