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Integrated computational materials engineering (ICME) for metals

— Horstemeyer, Mark F - Nama Orang;

And Conclusions 44 Acknowledgments 45 References 45 3 Phase-Field Crystal Modeling: Integrating Density Functional Theory, Molecular Dynamics, and Phase-FieldModeling 49; Mohsen Asle Zaeem and Ebrahim Asadi 3.1 Introduction to Phase-Field and Phase-Field Crystal Modeling 49 3.2 Governing Equations of Phase-Field Crystal (PFC) Models Derived from Density FunctionalTheory (DFT) 53 3.2.1 One-Mode PFC model 53 3.2.2 Two-Mode PFC Model 55 3.3 PFC Model Parameters by Molecular Dynamics Simulations 57 3.4 Case Study: Solid-Liquid Interface Properties of Fe 59 3.5 Case Study: Grain Boundary Free Energy of Fe at Its Melting Point 63 3.6 Summary and Future Directions 65 References 66 4 Simulating Dislocation Plasticity in BCCMetals by Integrating Fundamental Concepts with Macroscale Models 71; Hojun Lim, Corbett C

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