Full-Potential KKR calculations for Lattice Distortion around Impurities in Al-based dilute alloys, based on the Generalized-Gradient Approximation

• Liu C.

  Graduate School of Science and Technology, Shizuoka University

• Asato M.

  National Institute of Technology, Niihama College

• Fujima N.

  Graduate School of Engineering , Shizuoka University

• Hoshino T.

  Graduate School of Engineering , Shizuoka University

抄録

We calculate systematically the atomic volume changes caused by Sc-Ge impurities in Al, using the formalism given by the Kanzaki model. All the parameters in the Kanzaki model, such as the Hellmann-Feynman (HF) forces and the lattice distortion, are calculated by the ab-initio calculations based on the generalized-gradient approximation in density functional formalism and the full-potential Korringa-Kohn-Rostoker (FPKKR) Green’s function method for point defects. Most of the calculated results agree very well (within the error of 5%) with the available experimental results. We found that the calculated results for the HF forces on the 1st-nearest neighboring host atoms around impurities are strongly correlated with the volume changes per impurity in Al. The magnetism of 3d transition-metal impurities (Cr, Mn, Fe) is also discussed.

収録刊行物

• Transactions of the Materials Research Society of Japan

  Transactions of the Materials Research Society of Japan 40 (2), 159-164, 2015

  一般社団法人 日本MRS

キーワード

• Lattice Distortion
• Al-based Dilute Alloys
• Ab-initio Calculations
• KKR
• GGA in Density functional theory

詳細情報

• CRID: 1390001205514102400
• NII論文ID: 130005089536
• DOI: 10.14723/tmrsj.40.159
• ISSN: 21881650
• ISSN: 13823469
• 本文言語コード: ja
• データソース種別:
  • JaLC
  • Crossref
  • CiNii Articles
  • KAKEN
• 抄録ライセンスフラグ: 使用不可