Ab-initio Assisted Petrology
Description
This book provides a promotional exercise to foster the application of quantum mechanics to petrology. It addresses long-standing discrepancies in high-pressure melting data and provides a full appraisal of anharmonicity, essential for computing heat capacities, Gibbs free energy, and energy landscapes. Unlike empirical models, quantum-mechanical simulations deliver first-principles accuracy for complex systems, from pure oxides to quaternary compositions, using advanced mathematical tools like Delaunay Fragmentation and Convex Hull Analysis.
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Content
Premises.- Simplicial complexes, convex hulls and Delaunay triangulations.- Liquidus derivation and analysis.- Thermodynamic and Thermophysical assessment.- End member components.- Binary Joins.- The thernaries.- The CaO-MgO-Al2O3-SiO2 quaternary system.
