First-principles calculations of magnetic and mechanical properties of Fe-based nanocrystalline alloy Fe80Si10Nb6B2Cu2

• Autores: Chong Sun, Zhengang Shi, Wenjie Fu, Linghao Zhang, Han Li, Shaofei Wu
• Localización: Applied Mathematics and Nonlinear Sciences, ISSN-e 2444-8656, Vol. 7, Nº. 2, 2022, págs. 1145-1152
• Idioma: inglés
• Enlaces
  • Texto completo
• Resumen

  • Based on the first-principles calculation method of density functional theory (DFT), the crystal structure, band structure,magnetic moment, density of state, elastic constant and population analysis of Fe80Si10Nb6B2Cu2are calculated. Thecalculation results show that the Fe-based nanocrystalline alloy of this composition has a stable structure, strong resistanceto deformation, high hardness and is an alloy with good flexibility. The energy band structure of spin-up and spin-down isbasically the same, and the energy gap is 0 eV, showing metallicity. The asymmetry of the electronic state density betweenthe spin-up and spin-down states indicates that the alloy is ferromagnetic, with a magnetic moment of 84.15μ; the Feelement plays a decisive role in the magnetic properties of this alloy