Applied computational materials modeling : theory, simulation, and experiment / edited by Guillermo Bozzolo, Ronald D. Noebe, Phillip B. Abel.

Includes bibliographical references and index.

1. Ab Initio Modeling of Alloy Phase Equilibria / A. van de Walle, G. Ghosh and M. Asta -- 2. Use of Computational Thermodynamics to Identify Potential Alloy Compositions for Metallic Glass Formation / Y. A. Chang -- 3. How Does a Crystal Grow? Experiments, Models, and Simulations from the Nano- to the Micro-Scale Regime / J. L. Rodriguez-Lopez, J. M. Montejano-Carrizales and M. Jose-Yacaman -- 4. Structural and Electronic Properties from First-Principles / X. Q. Wang -- 5. Synergy Between Material, Surface Science Experiments and Simulations / C. Creemers, S. Helfensteyn, J. Luyten and M. Schurmans -- 6. Integration of First-Principles Calculations, Calphad Modeling, and Phase-Field Simulations / Z.-K. Liu and L.-Q. Chen -- 7. Quantum Approximate Methods for the Atomistic Modeling of Multicomponent Alloys / G. Bozzolo, J. Garces, H. Mosca, P. Gargano, R. D. Noebe and P. Abel -- 8. Molecular Orbital Approach to Alloy Design / M. Morinaga, Y. Murata and H. Yukawa -- 9. Application of Computational and Experimental Techniques in Intelligent Design of Age-Hardenable Aluminum Alloys / A. Zhu, G. J. Shiflet and E. A. Starke, Jr. -- 10. Multiscale Modeling of Intergranular Fracture in Metals / V. Yamakov, D. R. Phillips, E. Saether and E. H. Glaessgen -- 11. Multiscale Modeling of Deformation and Fracture in Metallic Materials / D. Farkas and J. M. Rickman -- 12. Frontiers in Surface Analysis: Experiments and Modeling / D. Farias, G. Bozzolo, J. Garces and R. Miranda -- 13. The Evolution of Composition and Structure at Metal-Metal Interfaces: Measurements and Simulations / R. J. Smith -- 14. Modeling of Low Enrichment Uranium Fuels for Research and Test Reactors / J. Garces, G. Bozzolo, J. Rest and G. Hofman.