J. Mater. Sci. Technol. ›› 2019, Vol. 35 ›› Issue (11): 2638-2646.DOI: 10.1016/j.jmst.2019.04.035

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A molecular dynamics study on formation of the self-accommodation microstructure during phase transformation

Sun Zhi-penga, Zhang Jin-yua, Dai Fu-zhib, Xu Bena, Zhang Wen-zhenga*()   

  1. aKey Laboratory of Advanced Materials (MOE), School of Materials Science and Engineering, Tsinghua University, Beijing, 100084, China
    bScience and Technology of Advanced Functional Composite Laboratory, Aerospace Research Institute of Materials and Processing Technology, Beijing, 100076, China
  • Received:2019-01-09 Revised:2019-03-17 Accepted:2019-04-10 Online:2019-11-05 Published:2019-10-21
  • Contact: Zhang Wen-zheng
  • About author:

    1The authors equally contributed to this work.

Abstract:

Self-accommodation microstructure, a typical crystallographic texture developed from phase transformation, is often observed in various alloys. In this work, a molecular dynamics simulation was conducted to reveal the fine details of self-accommodation microstructure evolution during the phase transformation from austenite to ferrite in pure iron. The growth and shrinkage of ferrite grains with different orientation relationships (ORs) are interpreted based on the analysis combining the elastic interaction energy and the interfacial energy. It was found that the strain energy determines the priority of potential ORs, while the interfacial energy selects the specific preferred ORs to form. The present atomistic process and energetic interpretation of the self-accommodation microstructure provide helpful insight into phase transformation textures observed in various alloys.

Key words: Self-accommodation microstructure, Molecular dynamics, Orientation relationship, Elastic interaction energy, Interfacial energy