Ebook: Applied Computational Materials Modeling: Theory, Simulation and Experiment

Applied Computational Modeling identifies and emphasizes the successful link between computational materials modeling as a simulation and design tool and its synergistic application to experimental research and alloy development. Compared to other areas in science where computational modeling has made substantial contributions to the development and growth of a particular field, computational materials modeling has been rather limited in its ability to insert itself as a major tool in materials design. The impression that computational modeling is simply an intellectual pursuit with limited real life application has delayed its widespread use by the mainstream materials community, but as in any emerging field, the time has come where it is now difficult to imagine any vigorous materials development program without a strong foundation in modeling.

Hence, this book provides the average person working in the materials field with a more balanced perspective of the role that computational modeling can play in every day research and development efforts. This is done by presenting a series of examples of the successful application of various computational modeling procedures (everything from first principles to quantum approximate to CALPHAD methods) to real life surface and bulk alloy problems.

This book should have a large appeal in the materials community, both for experimentalists who would greatly benefit from adding computational methods to their everyday research regimes, as well as for those scientists/engineers familiar with a particular computational method who would like to add complementary techniques to their arsenal of research and development tools.

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 Applied Computational Modeling identifies and emphasizes the successful link between computational materials modeling as a simulation and design tool and its synergistic application to experimental research and alloy development. Compared to other areas in science where computational modeling has made substantial contributions to the development and growth of a particular field, computational materials modeling has been rather limited in its ability to insert itself as a major tool in materials design. The impression that computational modeling is simply an intellectual pursuit with limited real life application has delayed its widespread use by the mainstream materials community, but as in any emerging field, the time has come where it is now difficult to imagine any vigorous materials development program without a strong foundation in modeling.

Hence, this book provides the average person working in the materials field with a more balanced perspective of the role that computational modeling can play in every day research and development efforts. This is done by presenting a series of examples of the successful application of various computational modeling procedures (everything from first principles to quantum approximate to CALPHAD methods) to real life surface and bulk alloy problems.

This book should have a large appeal in the materials community, both for experimentalists who would greatly benefit from adding computational methods to their everyday research regimes, as well as for those scientists/engineers familiar with a particular computational method who would like to add complementary techniques to their arsenal of research and development tools.

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 Applied Computational Modeling identifies and emphasizes the successful link between computational materials modeling as a simulation and design tool and its synergistic application to experimental research and alloy development. Compared to other areas in science where computational modeling has made substantial contributions to the development and growth of a particular field, computational materials modeling has been rather limited in its ability to insert itself as a major tool in materials design. The impression that computational modeling is simply an intellectual pursuit with limited real life application has delayed its widespread use by the mainstream materials community, but as in any emerging field, the time has come where it is now difficult to imagine any vigorous materials development program without a strong foundation in modeling.

Hence, this book provides the average person working in the materials field with a more balanced perspective of the role that computational modeling can play in every day research and development efforts. This is done by presenting a series of examples of the successful application of various computational modeling procedures (everything from first principles to quantum approximate to CALPHAD methods) to real life surface and bulk alloy problems.

This book should have a large appeal in the materials community, both for experimentalists who would greatly benefit from adding computational methods to their everyday research regimes, as well as for those scientists/engineers familiar with a particular computational method who would like to add complementary techniques to their arsenal of research and development tools.

Content:
Front Matter....Pages i-xvi
Ab initio modeling of alloy phase equilibria....Pages 1-34
Use of computational thermodynamics to identify potential alloy compositions for metallic glass formation....Pages 35-53
How does a crystal grow? Experiments, models and simulations from the nano- to the micro-scale regime....Pages 55-84
Structural and electronic properties from first-principles....Pages 85-108
Synergy between material, surface science experiments and simulations....Pages 109-169
Integration of first-principles calculations, calphad modeling, and phase-field simulations....Pages 171-213
Quantum approximate methods for the atomistic modeling of multicomponent alloys....Pages 215-254
Molecular orbital approach to alloy design....Pages 255-306
Application of computational and experimental techniques in intelligent design of age-hardenable aluminum alloys....Pages 307-342
Multiscale modeling of intergranular fracture in metals....Pages 343-367
Multiscale modeling of deformation and fracture in metallic materials....Pages 369-390
Frontiers in surface analysis: Experiments and modeling....Pages 391-414
The evolution of composition and structure at metal-metal interfaces: Measurements and simulations....Pages 415-449
Modeling of low enrichment uranium fuels for research and test reactors....Pages 451-483
Back Matter....Pages 485-491

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 Applied Computational Modeling identifies and emphasizes the successful link between computational materials modeling as a simulation and design tool and its synergistic application to experimental research and alloy development. Compared to other areas in science where computational modeling has made substantial contributions to the development and growth of a particular field, computational materials modeling has been rather limited in its ability to insert itself as a major tool in materials design. The impression that computational modeling is simply an intellectual pursuit with limited real life application has delayed its widespread use by the mainstream materials community, but as in any emerging field, the time has come where it is now difficult to imagine any vigorous materials development program without a strong foundation in modeling.

Hence, this book provides the average person working in the materials field with a more balanced perspective of the role that computational modeling can play in every day research and development efforts. This is done by presenting a series of examples of the successful application of various computational modeling procedures (everything from first principles to quantum approximate to CALPHAD methods) to real life surface and bulk alloy problems.

This book should have a large appeal in the materials community, both for experimentalists who would greatly benefit from adding computational methods to their everyday research regimes, as well as for those scientists/engineers familiar with a particular computational method who would like to add complementary techniques to their arsenal of research and development tools.

Content:
Front Matter....Pages i-xvi
Ab initio modeling of alloy phase equilibria....Pages 1-34
Use of computational thermodynamics to identify potential alloy compositions for metallic glass formation....Pages 35-53
How does a crystal grow? Experiments, models and simulations from the nano- to the micro-scale regime....Pages 55-84
Structural and electronic properties from first-principles....Pages 85-108
Synergy between material, surface science experiments and simulations....Pages 109-169
Integration of first-principles calculations, calphad modeling, and phase-field simulations....Pages 171-213
Quantum approximate methods for the atomistic modeling of multicomponent alloys....Pages 215-254
Molecular orbital approach to alloy design....Pages 255-306
Application of computational and experimental techniques in intelligent design of age-hardenable aluminum alloys....Pages 307-342
Multiscale modeling of intergranular fracture in metals....Pages 343-367
Multiscale modeling of deformation and fracture in metallic materials....Pages 369-390
Frontiers in surface analysis: Experiments and modeling....Pages 391-414
The evolution of composition and structure at metal-metal interfaces: Measurements and simulations....Pages 415-449
Modeling of low enrichment uranium fuels for research and test reactors....Pages 451-483
Back Matter....Pages 485-491
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