Prediction of solid-aqueous equilibria: Scheme to combine first-principles calculations of solids with experimental aqueous states

Prediction of solid-aqueous equilibria: Scheme to combine first-principles calculations of solids with experimental aqueous states

We present an efficient scheme for combining ab initio calculated solid states with experimental aqueous states through a framework of consistent reference energies. Our work enables accurate prediction of phase stability and dissolution in equilibrium with water, which has many important applicatio...

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Bibliographic Details
Main Authors: Persson, Kristin A., Waldwick, Bryn L., Lazic, Predrag, Ceder, Gerbrand
Other Authors: Massachusetts Institute of Technology. Department of Materials Science and Engineering
Format: Article
Language:en_US
Published: American Physical Society 2012
Online Access:http://hdl.handle.net/1721.1/72416

Internet

http://hdl.handle.net/1721.1/72416

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