Skip to main content
SpringerLink
Log in

Stable and metastable structures and their energetics of asymmetric tilt grain boundaries in MgO: a simulated annealing approach

  • Computation & theory
  • Published:
Journal of Materials Science Aims and scope Submit manuscript

Abstract

A simulated annealing (SA) method based on molecular dynamics is employed to reveal atomic structures of asymmetric tilt grain boundaries (ATGBs) in MgO. Σ5 and Σ13 ATGBs with the [001] tilt axis are systematically investigated. The ATGBs after SA simulations dissociate into saw-toothed nanofacets composed of multiple structural units. These nanofacets are lower in GB energy than those obtained from a γ-surface method with structural optimization, demonstrating the importance of SA-based methods for obtaining low-energy structures of ATGBs. For most of the Σ5 ATGBs, the nanofacets consist of only structural units of Σ5 symmetric tilt GBs (STGBs). For the Σ13 ATGBs studied, their nanofacets do not consist of only Σ13 STGBs but always contain non-Σ13 structural units, which probably results from a large difference between the excess volume of Σ13(510) and Σ13(320) STGBs. It is also found that ATGBs have a larger number of metastable structures whose GB energies are close to the lowest energy structure than STGBs, due to the fact that ATGB nanofacets are more tolerant of variation in facet junction, structural units and their arrangement. Consequently, the lowest energy structures have low probabilities of being formed than metastable structures.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Figure 1
Figure 2
Figure 3
Figure 4
Figure 5
Figure 6
Figure 7
Figure 8
Figure 9
Figure 10

Similar content being viewed by others

References

  1. Lin P, Palumbo G, Erb U, Aust KT (1995) Influence of grain boundary character distribution on sensitization and intergranular corrosion of alloy 600. Scr Metall Mater 33:1387–1392

    CAS  Google Scholar 

  2. Watanabe T, Tsurekawa S (1999) The control of brittleness and development of desirable mechanical properties in polycrystalline systems by grain boundary engineering. Acta Mater 47:4171–4185

    CAS  Google Scholar 

  3. Jones R, Randle V (2010) Sensitisation behavior of grain boundary engineered austenitic stainless steel. Mater Sci Eng A 527:4275–4280

    Google Scholar 

  4. Hu C, Xia S, Li H, Liu T, Zhou B, Chen W, Wang N (2011) Improving the intergranular corrosion resistance of 304 stainless steel by grain boundary network control. Corros Sci 53:1880–1886

    CAS  Google Scholar 

  5. XiaHL ST, Zhou BX (2011) Applying grain boundary engineering to Alloy 690 tube for enhancing intergranular corrosion resistance. J Nucl Mater 416:303–310

    Google Scholar 

  6. Sato Y, Yamamoto T, Ikuhara Y (2007) Atomic structures and electrical properties of ZnO grain boundaries. J Am Ceram Soc 90:337–357

    CAS  Google Scholar 

  7. Li XM, Chou YT (1996) High angle grain boundary diffusion of chromium in niobium bicrystals. Acta Mater 44:3535–3541

    CAS  Google Scholar 

  8. Nakagawa T, Nishimura H, Sakaguchi I, Shibata N, Matsunaga K, Yamamoto T, Ikuhara Y (2011) Grain boundary character dependence of oxygen grain boundary diffusion in α-Al2O3 bicrystals. Scripta Mater 65:544–547

    CAS  Google Scholar 

  9. Tai K, Lawrence A, Harmer MP, Dillon SJ (2013) Misorientation dependence of Al2O3 grain boundary thermal resistance. Appl Phys Lett 102:034101

    Google Scholar 

  10. Lee D, Lee S, An BS, Kim TH, Yang CW, Suk JW, Baik S (2017) Dependence of the in-plane thermal conductivity of graphene on grain misorientation. Chem Mater 29:10409–10417

    CAS  Google Scholar 

  11. Wolf D (1989) Structure-energy correlation for grain boundaries in f.c.c. metals-II. Boundaries on the (110) and (113) planes. Acta Metall Mater 10:2823–2833

    Google Scholar 

  12. Wolf D (1990a) Structure-energy correlation for grain boundaries in f.c.c. metals-III. Symmetrical tilt boundaries Acta Metall Mater 38:781–790

    CAS  Google Scholar 

  13. Rittner JD, Seidman DN (1996) <110> symmetric tilt grain-boundary structures in fcc metals with low stacking-fault energies. Phys Rev B 54:6999–7015

    CAS  Google Scholar 

  14. Hahn EN, Fensin SJ, Germann TC, Meyers MA (2016) Symmetric tilt boundaries in body-centered cubic tantalum. Scripta Mater 116:108–111

    CAS  Google Scholar 

  15. Kohyama M (2002) Computational studies of grain boundaries in covalent materials. Model Simul Mater Sci Eng 10:R31–R59

    CAS  Google Scholar 

  16. Wang L, Yu W, Shen S (2018) Revisiting the structures and energies of silicon <110> symmetric tilt grain boundaries. J Mater Res 34:1021–1033

    Google Scholar 

  17. Harding JH, Harris DJ (1999) Computer simulation of general grain boundaries in rocksalt oxides. Phys Rev B 60:2740–2746

    CAS  Google Scholar 

  18. Yokoi T, Yoshiya M (2018) Atomistic simulations of grain boundary transformation under high pressures in MgO. Phys B 532:2–8

    CAS  Google Scholar 

  19. Fujii S, Yokoi T, Yoshiya M (2019) Atomistic mechanisms of thermal transport across symmetric tilt grain boundaries in MgO. Acta Mater 171:154–162

    CAS  Google Scholar 

  20. Han J, Vitek V, Srolovitz DJ (2016) Grain-boundary metastability and its statistical properties. Acta Mater 104:259–273

    CAS  Google Scholar 

  21. Han J, Vitek V, Srolovitz DJ (2017) The grain-boundary structural unit model redux. Acta Mater 133:186–199

    CAS  Google Scholar 

  22. Frolov T, Setyawan W, Kurtz RJ, Marian J, Oganov AR, Rudd RE, Zhu Q (2018) Grain boundary phases in bcc metals. Nanoscale 10:8253–8268

    CAS  Google Scholar 

  23. Zhu Q, Samanta A, Li B, Rudd RE, Frolov T (2018) Predicting phase behavior of grain boundaries with evolutionary search and machine learning. Nat Commun 9:467

    Google Scholar 

  24. Saylor DM, Morawiec A, Rohrer GS (2003) Distribution of grain boundaries in magnesia as a function of five macroscopic parameters. Acta Mater 51:3663–3674

    CAS  Google Scholar 

  25. Saylor DM (2004) Distribution of grain boundaries in SrTiO3 as a function of five macroscopic parameters. J Am Ceram Soc 87:670–676

    CAS  Google Scholar 

  26. Kim CS, Hu Y, Rohrer GS, Randle V (2005) Five-parameter grain boundary distribution in grain boundary engineered brass. Scripta Mater 52:633–637

    CAS  Google Scholar 

  27. Wolf D (1990b) Structure-energy correlation for grain boundaries in f.c.c. metals-IV Asymmetrical twist (general) boundaries. Acta Metall Mater 38:791–798

    CAS  Google Scholar 

  28. Tschopp MA, McDowell DL (2007a) Structures and energies of Σ3 asymmetric tilt grain boundaries in copper and aluminium. Philos Mag 87:3147–3173

    CAS  Google Scholar 

  29. Tschopp MA, McDowell DL (2007b) Asymmetric tilt grain boundary structure and energy in copper and aluminium. Philos Mag 87:3871–3892

    CAS  Google Scholar 

  30. Brown JA, Mishin Y (2007) Dissociation and faceting of asymmetrical tilt grain boundaries: molecular dynamics simulations of copper. Phys Rev B 76:134118

    Google Scholar 

  31. Olmsted DL, Foiles M, Holm EA (2009) Survey of computed grain boundary properties in face-centered cubic metals: I. Grain boundary energy. Acta Mater 57:3694–3703

    CAS  Google Scholar 

  32. Medlin DL, Hattar K, Zimmerman JA, Dbdeljawad F, Foiles SM (2017) Defect character at grain boundary facet junctions: analysis of an asymmetric Σ = 5 grain boundary in Fe. Acta Mater 124:383–396

    CAS  Google Scholar 

  33. Olmsted DL, Holm EA, Foiles M (2009) Survey of computed grain boundary properties in face-centered cubic metals: II. Grain boundary mobility. Acta Mater 57:3704–3713

    CAS  Google Scholar 

  34. Zhang L, Lu C, Tieu K (2014) Atomistic simulation of tensile deformation behavior of Σ5 tilt grain boundaries in copper bicrystal. Sci Rep 4:5919

    CAS  Google Scholar 

  35. Duffy DM, Tasker PW (1983a) Computer simulation of <001> tilt grain boundaries in nickel oxide. Philos Mag A 47:817–825

    CAS  Google Scholar 

  36. Duffy DM, Tasker PW (1983b) Computer simulation of <011> tilt grain boundaries in nickel oxide. Philos Mag A 48:155–162

    CAS  Google Scholar 

  37. Oba F, Ohta H, Sato Y, Hosono H, Yamamoto T, Ikuhara Y (2004) Atomic structure of [0001]-tilt grain boundaries in ZnO: a high-resolution TEM study of fiber-textured thin films. Phys Rev 70:125415

    Google Scholar 

  38. Browning ND, Chisholm MF, Pennycook SJ, Norton DP, Lowndes DH (1993) Correlation between hole depletion and atomic structure at high-angle grain boundaries in YBa2Cu3O7-δ. Physica C 212:185–190

    CAS  Google Scholar 

  39. Lee SB, Sigle W, Rühle M (2003) Faceting behavior of an asymmetric SrTiO3 Σ5 [001] tilt grain boundary close to its defaceting transition. Acta Mater 51:4583–4588

    CAS  Google Scholar 

  40. Lee SB, Lee JH, Cho YH, Kim D-Y, Sigle W, Phillip F, van Aken PA (2008) Grain-boundary plane orientation dependence of electrical barriers at Σ5 boundaries in SrTiO3. Acta Mater 56:4993–4997

    CAS  Google Scholar 

  41. Lee H-S, Mizoguchi T, Yamamoto T, Kang SJL, Ikuhara Y (2011) Characterization and atomic modeling of an asymmetric grain boundary. Phys Rev B 84:195319

    Google Scholar 

  42. Bean JJ, Saito M, Fukami S, Sato H, Ikeda S, Ohno H, Ikuhara Y, McKenna KP (2017) Atomic structure and electronic properties of MgO grain boundaries in tunneling magnetoresistive devices. Sci Rep 7:45594

    CAS  Google Scholar 

  43. Plimpton S (1995) Fast parallel algorithms for short-range molecular dynamics. J Comp Phys 117:1–19

    CAS  Google Scholar 

  44. Landuzzi F, Pasquini L, Giusepponi S, CelinoM MA, Palla PL, Cleri F (2015) Molecular dynamics of ionic self-diffusion at an MgO grain boundary. J Mater Sci 50:2502–2509. https://doi.org/10.1007/s10853-014-8808-9

    CAS  Google Scholar 

  45. Yokoi T, Arakawa Y, Ikawa K, Nakamura A, Matsunaga K (2020) Dependence of excess vibrational entropies on grain boundary structures in MgO: a first-principles lattice dynamics. Phys Rev Mater 4:026002

    CAS  Google Scholar 

Download references

Acknowledgements

This work was supported by JSPS KAKENHI (Grant No. JP19H05786) and JST-CREST (Grant No. JPMJCR17J1). Atomistic simulations in this work were partially performed using the facilities of the Supercomputer Center, the Institute for Solid State Physics, the University of Tokyo.

Author information

Authors and Affiliations

  1. Department of Materials Physics, Nagoya University, Nagoya, 464-8603, Japan

    T. Yokoi, Y. Kondo, K. Ikawa, A. Nakamura & K. Matsunaga

  2. Nanostructures Research Laboratory, Japan Fine Ceramics Center, Nagoya, 456-8587, Japan

    K. Matsunaga

Authors
  1. T. Yokoi
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Y. Kondo
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. K. Ikawa
    View author publications

    You can also search for this author in PubMed Google Scholar

  4. A. Nakamura
    View author publications

    You can also search for this author in PubMed Google Scholar

  5. K. Matsunaga
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to T. Yokoi.

Ethics declarations

Conflict of interest

The authors declare that they have no conflict of interest.

Additional information

Handling Editor: Shen Dillon.

Publisher's Note

Springer Nature remains neutral with regard to jurisdictional claims in published maps and institutional affiliations.

Electronic supplementary material

Below is the link to the electronic supplementary material.

Supplementary file1 (PDF 1225 kb)

Rights and permissions

Reprints and permissions

About this article

Check for updates. Verify currency and authenticity via CrossMark

Cite this article

Yokoi, T., Kondo, Y., Ikawa, K. et al. Stable and metastable structures and their energetics of asymmetric tilt grain boundaries in MgO: a simulated annealing approach. J Mater Sci 56, 3183–3196 (2021). https://doi.org/10.1007/s10853-020-05488-4

Download citation

  • Received:

  • Accepted:

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1007/s10853-020-05488-4

Search

Navigation