Constructing initial nanocrystalline configurations from phase field microstructures enables rational molecular dynamics simulation

• Published in: Computational materials science Vol. 163; pp. 162 - 166
• Main Authors: Zhang, Meng, Xu, Ting, Li, Meie, Sun, Kun, Fang, Liang
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.06.2019
• Subjects: Deformation twinning; Grain boundary; Nanocrystalline copper; Phase field method; Deformation twinning; Nanocrystalline copper; Phase field method; Grain boundary
• ISSN: 0927-0256; 1879-0801
• DOI: 10.1016/j.commatsci.2019.03.026

[Display omitted] •Nc Cu film with more natural GBs is created by phase field method for the MD.•Yong’s moduli and flow-stress for PFM are larger due to the high fraction of twinning.•Large deformation of curved GBs in PFM results in reducing the stress-concentration. The phase field method is used to create the nanocrystalline (nc) copper film with more physical and natural grain boundaries (GBs) for molecular dynamics (MD) simulation. The results show that the average flow-stress and ductility for the phase field model (PFM) is larger than that for the regular-hexagonal model (RHM) due to large fraction of twinning in the PFM during the tensile deformation. Multiple twins are generated by the evolution of stacking faults (SFs). But, the conversion rate (hexagonal-close-packed (HCP) → twinning boundaries (TBs)) for the PFM is smaller than that for the RHM because the deformation can be mediated by the curved GBs of PFM to reduce the stress-concentration.