Ab-initio Assisted Petrology
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Beschreibung
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.
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.
Promotes the integration of quantum-mechanical principles into petrological research Offers accuracy in modeling melting processes and phase stability across extreme pressure-temperature conditions Helps in understanding geological processes
Autor*in
Giulio Armando Ottonello
Themen in »Ab-initio Assisted Petrology«
Density Functional Theory Scaling Particle Theory Quantum Mechanics phase diagrams Delaunay triangulations