SITE OCCUPANCY OF TRANSITION ELEMENTS IN C15 NBCR2 LAVES PHASE: A FIRST-PRINCIPLES STUDY

  • Qianxin Long Central South University
  • Jianchuan Wang Central South University
  • Du Yong State Key Laboratory of Powder Metallurgy
  • Xiaowu Nie Central South University
  • Zhanpeng Jin Central South University

Abstract


Using first-principles calculations, site occupancy behaviors of transition elements in C15 NbCr2 Laves  phase are systematically investigated. Elements Y, Sc, Zr, Hf, Cd, Ta, Ti and Ag prefer to occupy the Nb site, and elements Zn, Pt, Re, Tc, Ir, V, Os, Rh, Ru, Ni, Co, Mn, Fe and Cu favor to occupy the Cr site; whereas elements Mo, W, Pd and Au have weak site preference for Cr or Nb site. The present calculations agree well with the available experimental and previously calculated results. The relation between site occupancy behavior and radii of transition elements is established. The relation shows that the site occupancy behavior of transition elements in NbCr2 is mainly affected by the radii of transition elements. The present calculations also propose the correlation between the site preference energy ( ) and radii of transition elements.

Published
2016/12/31
How to Cite
Long, Q., Wang, J., Yong, D., Nie, X., & Jin, Z. (2016). SITE OCCUPANCY OF TRANSITION ELEMENTS IN C15 NBCR2 LAVES PHASE: A FIRST-PRINCIPLES STUDY. Journal of Mining and Metallurgy, Section B: Metallurgy, 53(1), 13-18. Retrieved from https://aseestant.ceon.rs/index.php/jmm/article/view/9519
Issue
Vol. 53 No. 1 (2017)
Section
Original Scientific Paper

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