First-principles calculation of dislocation properties of ductile rare-earth intermetallic compounds

ORAL

Abstract

We have used first-principles calculations to study the mechanical properpies of rare-earth intermetallic B2 compounds which exhibit significant ductility. According to Peierls-Nabarro model and slip plane observed in tensile experimens, we have calculated and compared the {110} gamma surface energy for both brittle NiAl and ductile YCu. We also compared unstable stacking fault and twinning energy for a series of B2 compounds with different ductilily. Correlation between these energetics and the ductilily are discussed.

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Authors

  • Min Ji

    • Ames Laboratory, US DOE, Ames, IA 50011, USA
    • Ames Laboratory US-DOE and Department of Physics, Iowa State University, Ames, IA 50011, USA

  • Cai-zhuang Wang

    • Ames Laboratory, US DOE, Ames, IA 50011, USA

  • Kai-Ming Ho

    • Ames Laboratory, US DOE, Ames, IA 50011, USA and Department of Physics, Iowa State University,Ames,IA,50011

  • Qian Chen

    • Ames Laboratory, US DOE, Ames, IA 50011, USA

  • Xiang-Yang Liu

    • Ames Laboratory, US DOE, Ames, IA 50011, USA

  • Bulent Biner

    • Ames Laboratory, US DOE, Ames, IA 50011, USA