Phase field crystal modeling of grain rotation with small initial misorientations in nanocrystalline materials

• Published in: Computational materials science Vol. 88; pp. 163 - 169
• Main Authors: Guo, Yaolin, Wang, Jincheng, Wang, Zhijun, Tang, Sai, Zhou, Yaohe
• Format: Journal Article
• Language: English
• Published: Amsterdam Elsevier B.V 01.06.2014; Elsevier
• Subjects: Condensed matter: structure, mechanical and thermal properties; Elastic distortion; Exact sciences and technology; Grain rotation; Nanoscale materials: clusters, nanoparticles, nanotubes, and nanocrystals; Phase field crystal; Physics; Small misorientation; Structure of solids and liquids; crystallography; Phase field crystal; Elastic distortion; Small misorientation; Grain rotation; Grain boundaries; Strain distribution; Phase field method; High angle grain boundary; Nanocrystal; Dislocations
• ISSN: 0927-0256; 1879-0801
• DOI: 10.1016/j.commatsci.2014.03.012

•We simulate the grain rotation process by using the phase field crystal model.•The simulation results are well consistent with the coupled motion theory.•The grain rotation with small misorientation is driven by the motion of GBDs.•The grain rotation can be well interpreted via the strain field analysis. The process of grain rotation with small initial misorientation angles in nanocrystalline materials is investigated by using the phase field crystal (PFC) method. Simulation results reproduce the grain rotation process of nanocrystalline grains and are consistent with the classical coupled motion theory excellently. The grain rotation with very small initial misorientations, which cannot be illustrated via the Frank formula because of the large elastic distortion in the grain, is reasonably described by the strain field analysis. It is also revealed that the significant elastic distortion induced by grain boundaries (GBs) determines the rotational dynamics; moreover, the movement of grain boundary dislocations (GBDs) plays a dominant role in the evolution of elastic distortions which results in the grain rotation.