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...
| Main Authors: | , , , |
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| Other Authors: | |
| Format: | Article |
| Language: | English |
| Published: |
American Physical Society,
2012-08-29T15:07:57Z.
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| Subjects: | |
| Online Access: | Get fulltext |