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The formation and dissociation energy of vacancies in cementite: A first-principles study

Mehrdad Zamzamian, S ; Sharif University of Technology | 2021

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  1. Type of Document: Article
  2. DOI: 10.1016/j.nimb.2021.06.019
  3. Publisher: Elsevier B.V , 2021
  4. Abstract:
  5. Because of the possibility of various types of vacancies in cementite due to its crystalline structure, the focus of this paper was only on vacancies. In this regard, the formation energies of single, two, three and four vacancies of over than 120 different cases were calculated using first-principles method. For the case of single vacancy, the results were in three values of ~1.63, 1.39 and 0.78 eV according to iron vacancies at general positions, iron vacancies located on mirror planes and carbon vacancies in the interstitial positions, respectively. The results for the case of two, three and four vacancies were between from 2.10 to 3.34 eV, from 3.92 to 5.10 eV and from 4.77 to 6.33 eV, respectively. The dissociation energies of clusters with 2, 3 and 4 vacancies were also calculated to be 0.917, 0.988 and 1.166, respectively. © 2021 Elsevier B.V
  6. Keywords:
  7. Dissociation ; Iron ; Vacancies ; Carbon vacancy ; Crystalline structure ; Dissociation energies ; First principle method ; First principles ; First-principle study ; Formation energies ; Interstitial positions ; Mirror plane ; Single vacancies ; Carbides
  8. Source: Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms ; Volume 502 , 2021 , Pages 157-163 ; 0168583X (ISSN)
  9. URL: https://www.sciencedirect.com/science/article/abs/pii/S0168583X21002305