Computational Materials System Design

Description

This book provides state-of-the-art computational approaches for accelerating materials discovery, synthesis, and processing using thermodynamics and kinetics. The authors deliver an overview of current practical computational tools for materials design in the field. They describe ways to integrate thermodynamics and kinetics and how the two can supplement each other. Front Matter ....Pages i-vii Microstructure-Sensitive Computational Structure-Property Relations in Materials Design (David L. McDowell)....Pages 1-25 Design of Materials Processing Using Computational Thermodynamics (Cassie Marker, Austin Ross, Zi-Kui Liu)....Pages 27-45 Applications of Thermodynamic Database to the Kinetic Steelmaking Process Simulations (Marie-Aline Van Ende, In-Ho Jung)....Pages 47-66 Phase Field Modeling of Microstructural Evolution (Stephen DeWitt, Katsuyo Thornton)....Pages 67-87 1D Solidification Model for the Prediction of Microstructural Evolution in Light Alloys (Manas Paliwal, In-Ho Jung)....Pages 89-103 Multiscale Crystalline Plasticity for Materials Design (David L. McDowell)....Pages 105-146 Ab Initio Molecular Dynamics Studies of Fast Ion Conductors (Zhuoying Zhu, Zhi Deng, Iek-Heng Chu, Balachandran Radhakrishnan, Shyue Ping Ong)....Pages 147-168 High-Throughput Computing for Accelerated Materials Discovery (Wei Chen)....Pages 169-191 Materials Data Infrastructure and Materials Informatics (Joanne Hill, Arun Mannodi-Kanakkithodi, Ramamurthy Ramprasad, Bryce Meredig)....Pages 193-225 Back Matter ....Pages 227-233