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<p class="MsoNormal">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 <span data-olk-copy-source="MessageBody">anharmonicity</span>, 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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Ab-initio Assisted Petrology

  • 书籍

  • 发表日期：

    2026年

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  • Giulio Armando Ottonello,
  • Marco Attene,
  • Marino Vetuschi Zuccolini

摘要

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.