中国物理B ›› 2018, Vol. 27 ›› Issue (9): 97102-097102.doi: 10.1088/1674-1056/27/9/097102

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇    下一篇

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. 1 Department of Physics, Tsinghua University, Beijing 100084, China;
    2 Department of Computer Science and Technology, Tsinghua University, Beijing 100084, China
  • 收稿日期:2018-06-19 修回日期:2018-08-28 出版日期:2018-09-05 发布日期:2018-09-05
  • 通讯作者: Chong-Yu Wang E-mail:cywang@mail.tsinghua.edu.cn
  • 基金资助:

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

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. 1 Department of Physics, Tsinghua University, Beijing 100084, China;
    2 Department of Computer Science and Technology, Tsinghua University, Beijing 100084, China
  • Received:2018-06-19 Revised:2018-08-28 Online:2018-09-05 Published:2018-09-05
  • Contact: Chong-Yu Wang E-mail:cywang@mail.tsinghua.edu.cn
  • Supported by:

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

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摘要：

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.

关键词: superalloy, transition metal, binding energy, cluster, first-principles calculations

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.

Key words: superalloy, transition metal, binding energy, cluster, first-principles calculations

中图分类号:  (Transition metals and alloys)

  • 71.20.Be
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)