Ab-initio Assisted Petrology

Ab-initio Assisted Petrology
English | 2026 | ISBN: 3032256577 | 209 Pages | PDF (True) | 13 MB
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.