### 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 D0_{3} around 10.9 at.%Si.

Original language | English |
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Pages (from-to) | 100-106 |

Number of pages | 7 |

Journal | Computational Materials Science |

Volume | 70 |

DOIs | |

Publication status | Published - 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