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3D Diffuse Scattering and Displacement Short-Range Ordering in Pre-martensitic State: A Computational Study

Shape Memory and Superelasticity volume 9, pages 280–292 (2023)Cite this article

Abstract

A quasi-spin Ising model of ferroelastic phase transition is developed and employed to perform atomic-scale Monte Carlo simulation of thermoelastic martensitic transformation. The quasi-spin variable associated with the lattice sites characterizes the local unit cells of the orientation variants of the ground-state martensite phase, which interact with each other through long-range elastic interactions. The simulation study focuses on the intrinsic behaviors of a defect-free crystal that undergoes cubic-to-tetragonal martensitic transformation. It is shown that the diffuse scattering in the pre-martensitic austenite state results from the spatial correlation of the atomic-scale heterogeneous lattice displacements and manifests the displacement short-range ordering. The effects of temperature, elastic anisotropy, and shear modulus softening on the diffuse scattering and displacement short-range ordering are investigated. It is found that the shear modulus softening promotes \(\left. {\left\langle {110} \right\rangle \,} \right|\left\langle {1\overline{1}0} \right\rangle\) displacement plane waves that stabilize the cubic austenite phase through increased entropy, decreasing the martensitic transformation temperature. The simulated diffuse scattering is compared and agrees with the complementary synchrotron X-ray single-crystal diffuse scattering experiment.

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Acknowledgments

Support from NSF DMR-1506936 is acknowledged. Computer simulations were performed on XSEDE supercomputers. Use of Advanced Photon Source at Argonne National Laboratory was supported by DOE DE-AC02-06CH11357.

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Author notes

  1. Yang Ren

    Present address: Department of Physics, City University of Hong Kong, Kowloon, Hong Kong

Authors and Affiliations

  1. Department of Materials Science and Engineering, Michigan Technological University, Houghton, MI, 49931, USA

    Xiaoxu Guo, Yongmei M. Jin & Yu U. Wang

  2. X-Ray Science Division, Advanced Photon Source, Argonne National Laboratory, Argonne, IL, 60439, USA

    Yang Ren

Authors
  1. Xiaoxu Guo
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Correspondence to Yongmei M. Jin or Yu U. Wang.

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This invited article is part of a special issue of Shape Memory and Superelasticity honoring Professor Kazuhiro Otsuka for his 50 years of research on shape memory alloys and his 85th birthday. The special issue was organized by Dr. Xiaobing Ren, National Institute for Materials Science; Prof. Antoni Planes, University of Barcelona; and Dr. Avadh Saxena, Los Alamos National Lab.

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Cite this article

Guo, X., Ren, Y., Jin, Y.M. et al. 3D Diffuse Scattering and Displacement Short-Range Ordering in Pre-martensitic State: A Computational Study. Shap. Mem. Superelasticity 9, 280–292 (2023). https://doi.org/10.1007/s40830-023-00418-0

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  • DOI: https://doi.org/10.1007/s40830-023-00418-0

Keywords

  • Diffuse scattering
  • Displacement short-range ordering
  • Pre-martensitic phenomena
  • Martensite precursor effects
  • 3D synchrotron X-ray single-crystal diffraction

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