Investigation of impurity induced twinning in MgO from first principles calculations

Bo Yang, Xianghe Peng, Cheng Huang, Deqiang Yin, Yinbo Zhao, Sha Sun, Xing Yue, Tao Fu

Research output: Contribution to journalArticlepeer-review

3 Citations (Scopus)


In this work, we investigated using first principles calculations the effects of impurity atoms (Ca and Ti) on the deformation mechanisms, the formations of deformation twin and growth twin in MgO. We found that the deformation mechanism may be changed from perfect dislocation glide to twinning by introducing the impurities. Further studies showed that deformation twins may appear in the Ca impurity systems, where the preferred slip system may be changed from {1 1 0}〈1 1 0〉 to {1 1 1}〈1 1 2〉. In contrast, growth twin may become the major mode of the twin formation in the Ti impurity systems due to the negative generalized stacking fault energy and twin boundary energy along {1 1 1}〈1 1 2〉 slip system. Moreover, the chemical bonds near the impurity atoms have a tendency of being covalent.

Original languageEnglish
Pages (from-to)390-396
Number of pages7
JournalComputational Materials Science
Publication statusPublished - 2018 Jul
Externally publishedYes


  • Deformation mechanism
  • Frist-principles calculation
  • Generalized stacking fault energy
  • Growth twin
  • Substitutional impurity

ASJC Scopus subject areas

  • Computer Science(all)
  • Chemistry(all)
  • Materials Science(all)
  • Mechanics of Materials
  • Physics and Astronomy(all)
  • Computational Mathematics

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