Ab initio modeling of alloy phase equilibria.- Use of computational thermodynamics to identify potential alloy compositions for metallic glass formation.- How does a crystal grow? Experiments, models and simulations from the nano- to the micro-scale regime.- Structural and electronic properties from first-principles.- Synergy between material, surface science experiments and simulations.- Integration of first-principles calculations, calphad modeling, and phase-field simulations.- Quantum approximate methods for the atomistic modeling of multicomponent alloys.- Molecular orbital approach to alloy design.- Application of computational and experimental techniques in intelligent design of age-hardenable aluminum alloys.- Multiscale modeling of intergranular fracture in metals.- Multiscale modeling of deformation and fracture in metallic materials.- Frontiers in surface analysis: Experiments and modeling.- The evolution of composition and structure at metal-metal interfaces: Measurements and simulations.- Modeling of low enrichment uranium fuels for research and test reactors.
Ab Initio Modeling of Alloy Phase Equilibria.- Use of Computational Thermodynamics to Identify Potential Alloy Compositions for Metallic Glass Formation.- How Does a Crystal Grow? Experiments, Models, and Simulations from the Nano- to the Micro-Scale Regime.- Structural and Electronic Properties from First-Principles.- Synergy between Material, Surface Science Experiments and Simulations.- Integration of First-Principles Calculations, Calphad Modeling, and Phase Field Simulations.- Quantum Approximate Methods for the Atomistic Modeling of Multicomponent Alloys.- Molecular Orbital Approach to Alloy Design.- Application of Computational and Experimental Techniques in Intelligent Design of Age-Hardeable Aluminum Alloys.- Multiscale Modeling of Intergranular Fracture in Metals.- Multiscale Modeling of Deformation and Fracture in Metallic Materials.- Frontiers in Surface Analysis: Experiments and Modeling.- The Evoluation of Composition and Structure at Metal-Metal Interfaces: Measurements and Simulations.- Modeling of Low Enrichment Uranium Fuels for Research and Test Reactors.
The scope of this book is to identify and emphasize the successful link between computational materials modeling as a simulation and design tool and its synergistic application to experimental research and alloy development. The book provides a more balanced perspective of the role that computational modeling can play in every day research and development efforts. Each chapter describes one or more particular computational tool and how they are best used.
Computational materials modeling is presented as a set of tools available for aiding the materials engineer/scientist
Each chapter describes one or more particular computational tool and how they are best used
Provides detailed examples of application to real problems
Suggests how to acquire the programs (tools) if the software is publicly available
Focuses on the integration of the modeling methods within experimental programs