Theoretical Calculations of Characters and Stability of Glide Dislocations in Zinc Sulfide

• Ukita Masaya

  Department of Materials Physics, Nagoya University

• Nagahara Ryota

  Department of Materials Physics, Nagoya University

• Oshima Yu

  Department of Materials Physics, Nagoya University

• Nakamura Atsutomo

  Department of Materials Physics, Nagoya University

• Yokoi Tatsuya

  Department of Materials Physics, Nagoya University

• Matsunaga Katsuyuki

  Department of Materials Physics, Nagoya University Nanostructures Research Laboratory, Japan Fine Ceramics Center

Abstract

Generalized stacking fault energies were calculated to understand dislocation characters and stability in zinc sulfide (ZnS) by using the density functional theory calculations. Peierls stresses and dislocation self energies were estimated for perfect and dissociated dislocations on glide-set and shuffle-set planes in ZnS in a framework of the Peierls–Nabarro model. It was found that Peierls stresses of the shuffle-set dislocations are smaller than those of the glide-set dislocations whereas dislocation self energies of the shuffle set are larger. It is experimentally known that the dissociated glide-set dislocations can be more easily formed and multiplied during plastic deformation in darkness at room temperature. It is suggested that the glide-set dislocations can be primarily activated due to their lower self energy, in spite of their higher Peierls stress.

Journal

• MATERIALS TRANSACTIONS

  MATERIALS TRANSACTIONS 60 (1), 99-104, 2019-01-01

  The Japan Institute of Metals and Materials

Keywords

• plasticity of crystals
• zinc sulfide
• first-principles calculations
• generalized stacking fault energy

Details

• CRID: 1390001288102302592
• NII Article ID: 130007550007
• NII Book ID: AA1151294X
• DOI: 10.2320/matertrans.m2018253
• ISSN: 13475320
• ISSN: 13459678
• NDL BIB ID: 029411191
• Web Site: https://ndlsearch.ndl.go.jp/books/R000000004-I029411191
• Web Site: https://www.jstage.jst.go.jp/article/matertrans/60/1/60_M2018253/_pdf
• Text Lang: en
• Data Source:
  • JaLC
  • NDL
  • Crossref
  • CiNii Articles
  • KAKEN
• Abstract License Flag: Disallowed