Ab initio Geochemistry of Hydrous Phases (Final Report)
- Columbia Univ., New York, NY (United States)
Hydrous phases are among the most important Earth components. They are important for a broad suite of Earth processes, including the origin of life. From both thermodynamic and structural perspectives, however, they represent some of the most complex naturally occurring materials: their bonding often includes a combination of covalent solid, weak ionic, van der Waals, and hydrogen bonding, all within large unit cells. Most are solid solutions, and many are prone to variations in layer packing. Thermodynamic modeling of these materials is fundamental for understanding present and past natural processes, including those that shaped—and continue to shape—the structure and evolution of our planet. Yet, the thermodynamic properties of these materials at appropriate conditions are challenging to measure. To make significant progress and attain a deep understanding of these materials requires an atomistic theoretical approach.
- Research Organization:
- Columbia Univ., New York, NY (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC)
- DOE Contract Number:
- SC0019759
- OSTI ID:
- 2202250
- Report Number(s):
- DOE-COLUMBIA-19759
- Country of Publication:
- United States
- Language:
- English
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