Multiscale Modeling using Molecular Dynamics and Dual Domain Material Point Method

Dhakal, Tilak Raj¹  Rice Univ., Houston, TX (United States)] 

[1] Los Alamos National Lab. (LANL), Los Alamos, NM (United States). Theoretical Division. Fluid Dynamics and Solid Mechanics Group, T-3

关键词: material science;   

DOI  :  10.2172/1261793
RP-ID  :  LA-UR--16-24765
PID  :  OSTI ID: 1261793

学科分类：材料科学（综合）

美国|英语

来源: SciTech Connect

【 摘 要 】

For problems involving large material deformation rate, the material deformation time scale can be shorter than the material takes to reach a thermodynamical equilibrium. For such problems, it is difficult to obtain a constitutive relation. History dependency become important because of thermodynamic non-equilibrium. Our goal is to build a multi-scale numerical method which can bypass the need for a constitutive relation. In conclusion, multi-scale simulation method is developed based on the dual domain material point (DDMP). Molecular dynamics (MD) simulation is performed to calculate stress. Since the communication among material points is not necessary, the computation can be done embarrassingly parallel in CPU-GPU platform.