|About this Abstract
||2018 TMS Annual Meeting & Exhibition
||Computational Design and Simulation of Materials (CDSM 2018): Atomistic Simulations
||Concurrently Coupled Atomistic and Continuum Simulation of Grain Boundaries in Materials
||Shengfeng Yang, Youping Chen
|On-Site Speaker (Planned)
A concurrently coupled atomistic and continuum methodology (CAC) has been developed to study the mechanical behavior of grain boundaries in materials. This methodology, combining a unified formulation of balance laws and a modified Finite Element method, provides a seamless interface between atomistic and continuum regions. In CAC, the critical regions near grain boundaries are modeled atomistically, and the regions within grains are modeled with coarse-scale finite elements. CAC is used to simulate the evolution of grain boundaries when interacting with impurity segregations and other defects such as dislocations and cracks in metallic materials like copper and ionic materials such as strontium titanate. The effect of segregated impurities and other defects on the structure and properties of grain boundaries are studied.
||Planned: Supplemental Proceedings volume