• DOI:10.1142/S0217979215500873
• Corpus ID: 122750763

Calculation of electronic structure and mechanical properties of DO3–Fe75-xSi25Nix intermetallic compounds by first principles

@article{Ma2015CalculationOE,
  title={Calculation of electronic structure and mechanical properties of DO3–Fe75-xSi25Nix intermetallic compounds by first principles},
  author={Rui Ma and Mingpan Wan and Jin Huang and Quan Xie},
  journal={International Journal of Modern Physics B},
  year={2015},
  volume={29},
  pages={1550087},
  url={https://api.semanticscholar.org/CorpusID:122750763}
}

• R. Ma, M. Wan, +1 author Q. Xie
• Published 18 May 2015
• Materials Science, Physics
• International Journal of Modern Physics B

Based on the density functional theory (DFT), the plane-wave pseudopotential method was used to investigate the electronic structures and mechanical properties of DO3–Fe75-xSi25Nix(x = 0, 3.125, 6.25 and 9.375) intermetallic compounds. The elastic parameters were calculated, and then the bulk modulus, shear modulus and elastic modulus were derived. The paper then focuses on the discussion of ductility and plasticity. The results show that by adding appropriate Ni to Fe3Si intermetallic compound… 

Based on the density functional theory (DFT), the plane-wave pseudopotential method was used to investigate the electronic structures and mechanical properties of DO3–Fe75-xSi25Nix(x = 0, 3.125, 6.25 and 9.375) intermetallic compounds. The elastic parameters were calculated, and then the bulk modulus, shear modulus and elastic modulus were derived. The paper then focuses on the discussion of ductility and plasticity. The results show that by adding appropriate Ni to Fe3Si intermetallic compound can improve the ductility. But the hardness will increase when the Ni content exceeds 6.25%. Analysis of density of states (DOS) and overlap populations indicates that with the difference of the strength of bonding and activity, there were some differences of ductility among different Ni contents. The Fe71.875Ni3.125Si25 has the lowest hardness because the covalent bonding (Fe–Si bond and Si–Ni bond) has the minimum covalent electrons.