JOURNAL ARTICLE

First-principles investigation of phase stability and effects on ductility for MoSi2 alloyed by Al and Nb.

  • Published In: International Journal of Modern Physics B: Condensed Matter Physics; Statistical Physics; Applied Physics, 2024, v. 38, n. 11. P. 1 1 of 3

  • Database: Academic Search Ultimate 2 of 3

  • Authored By: Hu, Hai; Wang, Xu; Wang, Yanbiao; Shao, Qijun; Li, Shaorong 3 of 3

Abstract

In this paper, site preference, phase stability and elastic parameters of MoSi2 for Al and Nb addition are studied using first-principles calculation. The results show that alloying elements can cause MoSi2 to change from C11b to C40 phase and the phase transition is due to the activated 1/2[ 1 ̄ 11](110) slip system for C11b. G ∕ B ratio reveals that the ductility is enhanced after phase transition. Ductile factor σ γ m ∕ σ c based on competitive processes between micro-crack opening and dislocations emission is defined to assess the ductility of MoSi2. Interestingly, the increased ductility is due to the activated dislocation emission but suppressed crack propagation. Finally, charge density and DOS indicate that the improved ductility is due to the weakened Mo-4d and Si-3p covalent interactions. [ABSTRACT FROM AUTHOR]

Additional Information

  • Source:International Journal of Modern Physics B: Condensed Matter Physics; Statistical Physics; Applied Physics. 2024/04, Vol. 38, Issue 11, p1
  • Document Type:Article
  • Subject Area:Physics
  • Publication Date:2024
  • ISSN:0217-9792
  • DOI:10.1142/S0217979224501637
  • Accession Number:175919828
  • Copyright Statement:Copyright of International Journal of Modern Physics B: Condensed Matter Physics; Statistical Physics; Applied Physics is the property of World Scientific Publishing Company and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

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