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Chin. Phys. B, 2018, Vol. 27(9): 097102    DOI: 10.1088/1674-1056/27/9/097102
CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES Prev   Next  

Site preferences of alloying transition metal elements in Ni-based superalloy: A first-principles study

Baokun Lu(路宝坤), Chong-Yu Wang(王崇愚), Zhihui Du(都志辉)
1 Department of Physics, Tsinghua University, Beijing 100084, China;
2 Department of Computer Science and Technology, Tsinghua University, Beijing 100084, China
Abstract  

Atomistic characterization of chemical element distribution is crucial to understanding the role of alloying elements for strengthening mechanism of superalloy. In the present work, the site preferences of two alloying elements X-Y in γ-Ni of Ni-based superalloy are systematically studied using first-principles calculations with and without spin-polarization. The doping elements X and Y are chosen from the 27 kinds of 3d, 4d, 5d group transition metals (Sc, Ti, V, Cr, Mn, Fe, Co, Cu, Zn, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, Hf, Ta, W, Re, Os, Ir, Pt, Au) and Al. We find that the spin-polarized calculations for Re-Re, Re-Ru, Re-Cr, Ru-Cr show a strong chemical binding affinity between the solute elements and are more consistent with the experimental results. The binding energies of pairs between the 28 elements have an obvious periodicity and are closely related the electronic configuration of the elements. When the d-electrons of the element are close to the half full-shell state, two alloying elements possess attractive binding energies, reflecting the effect of the Hund's rule. The combinations of early transition metals (Sc, Ti, V, Y, Zr, Nb, Hf, Ta) have a repulsive interaction in γ-Ni. These results offer insights into the role of alloying elements for strengthening mechanism of superalloy.

Keywords:  superalloy      transition metal      binding energy      cluster      first-principles calculations  
Received:  19 June 2018      Revised:  28 August 2018      Published:  05 September 2018
PACS:  71.20.Be (Transition metals and alloys)  
  31.15.es (Applications of density-functional theory (e.g., to electronic structure and stability; defect formation; dielectric properties, susceptibilities; viscoelastic coefficients; Rydberg transition frequencies))  
  71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)  
  71.15.Nc (Total energy and cohesive energy calculations)  
Fund: 

Project supported by the National Key R&D Program of China (Grant Nos. 2017YFB0701501, 2017YFB0701502, and 2017YFB0701503).

Corresponding Authors:  Chong-Yu Wang     E-mail:  cywang@mail.tsinghua.edu.cn

Cite this article: 

Baokun Lu(路宝坤), Chong-Yu Wang(王崇愚), Zhihui Du(都志辉) Site preferences of alloying transition metal elements in Ni-based superalloy: A first-principles study 2018 Chin. Phys. B 27 097102

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