Ab-initio Assisted Petrology
Ab-initio Assisted Petrology
Science / Chemistry / GeneralScience / Earth Sciences / GeneralScience / Chemistry / Physical & TheoreticalScience / Earth Sciences / MineralogyScience / Mechanics / ThermodynamicsScience / Earth Sciences / Geology
Published
2026

<p>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.</p>

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