First-principles study on the dilute Si in bcc Fe: Electronic and elastic properties up to 12.5 at.%Si

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Abstract

In order to understand the effect of Si on various properties in bcc Fe, first-principles calculations are employed to investigate the elastic, electronic, and bond characteristic of Fe-Si system with the main focus on dilute Si up to 12.5 at.%Si concentrations based on electronic structure calculations. The stress-strain method for elasticity are performed to obtain the elastic constants of dilute Si in bcc Fe at 0, 2.4, 5.6, 8.3, 10.9, and 12.5 at.%Si. The calculated elastic properties show significantly change beyond 8.3 at.%Si. The bulk to shear modulus ratio indicate the ductile to brittle transition as the Si content increases beyond 8.3 at.%. Electronic density of states, local magnetic moment, and force constants results indicate different Fe-Si bond characteristic between above and below 8.3 at.%Si concentrations which can be taken as the combined effect of the magnetic property and the ordering tendency from bcc solid solution to partial ordering of D03 around 10.9 at.%Si.

Original languageEnglish
Pages (from-to)100-106
Number of pages7
JournalComputational Materials Science
Volume70
DOIs
Publication statusPublished - 2013 Feb 18

Keywords

  • Elastic properties
  • Fe-Si
  • First-principles calculations
  • Force constants

ASJC Scopus subject areas

  • Computer Science(all)
  • Chemistry(all)
  • Materials Science(all)
  • Mechanics of Materials
  • Physics and Astronomy(all)
  • Computational Mathematics

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