中国物理B ›› 2017, Vol. 26 ›› Issue (12): 126202-126202.doi: 10.1088/1674-1056/26/12/126202

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇    下一篇

Effects of alloying element on stabilities, electronic structures, and mechanical properties of Pd-based superalloys

Pei Yan(闫佩), Xiao-Yu Chong(种晓宇), Ye-Hua Jiang(蒋业华), Jing Feng(冯晶)   

  1. 1. Faculty of Materials Science and Engineering, Kunming University of Science and Technology, Kunming 650093, China;
    2. Department of Materials Science and Engineering, Pennsylvania State University, University Park, PA 16802, USA
  • 收稿日期:2017-07-28 修回日期:2017-08-30 出版日期:2017-12-05 发布日期:2017-12-05
  • 通讯作者: Jing Feng E-mail:jingfeng@kmust.edu.cn
  • 基金资助:
    Project supported by the Young-Talent Support Programs of Kunming University of Science and Technology, China (Grant No. 11504146) and the National Natural Science Foundation of China (Grant No. 51762028).

Effects of alloying element on stabilities, electronic structures, and mechanical properties of Pd-based superalloys

Pei Yan(闫佩)1, Xiao-Yu Chong(种晓宇)2, Ye-Hua Jiang(蒋业华)1, Jing Feng(冯晶)1   

  1. 1. Faculty of Materials Science and Engineering, Kunming University of Science and Technology, Kunming 650093, China;
    2. Department of Materials Science and Engineering, Pennsylvania State University, University Park, PA 16802, USA
  • Received:2017-07-28 Revised:2017-08-30 Online:2017-12-05 Published:2017-12-05
  • Contact: Jing Feng E-mail:jingfeng@kmust.edu.cn
  • Supported by:
    Project supported by the Young-Talent Support Programs of Kunming University of Science and Technology, China (Grant No. 11504146) and the National Natural Science Foundation of China (Grant No. 51762028).

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摘要： The thermodynamic stabilities, electronic structures, and mechanical properties of the Pd-based superalloys are studied by first principles calculations. In this work, we discuss the effect of Pd-based superalloys made from Al, Si, Sc, Ti, V, Cr, Mn, Fe, Cu, Zn, Y, Zr, Nb, Mo, Tc, Hf, Ta, W, Re, Os, Ir and Pt, and we also calculate a face centered cubic (fcc) structure 2×2×2 superalloy including 31 Pd atoms and one alloying element TM (Pd31TM). The mixing energies of these Pd-Based superalloys are negative, indicating that all Pd-based superalloys are thermodynamically stable. The Pd31Mn has the lowest mixing energy with a value of-0.97 eV/atom. The electronic structures of the Pd-based superalloys are also studied, the densities of states, elastic constants and moduli of the mechanical properties of the Pd-based superalloys are determined by the stress-strain method and Voigt-Reuss-Hill approximation. It is found that Pd31TM is mechanically stable, and Pd31Tc has the largest C11, with a value 279.7 GPa. The Pd31Cr has the highest bulk modulus with a value of 299.8 GPa. The Pd31Fe has the largest shear modulus and Young's modulus with the values of 73.8 GPa and 195.2 GPa, respectively. By using the anisotropic index, the anisotropic mechanical properties of the Pd31TM are discussed, and three-dimensional (3D) surface contours and the planar projections on (001) and (110) planes are also investigated by the Young modulus.

关键词: high temperature superalloy first-principles calculations, palladium mechanical properties, anisotropy

Abstract: The thermodynamic stabilities, electronic structures, and mechanical properties of the Pd-based superalloys are studied by first principles calculations. In this work, we discuss the effect of Pd-based superalloys made from Al, Si, Sc, Ti, V, Cr, Mn, Fe, Cu, Zn, Y, Zr, Nb, Mo, Tc, Hf, Ta, W, Re, Os, Ir and Pt, and we also calculate a face centered cubic (fcc) structure 2×2×2 superalloy including 31 Pd atoms and one alloying element TM (Pd31TM). The mixing energies of these Pd-Based superalloys are negative, indicating that all Pd-based superalloys are thermodynamically stable. The Pd31Mn has the lowest mixing energy with a value of-0.97 eV/atom. The electronic structures of the Pd-based superalloys are also studied, the densities of states, elastic constants and moduli of the mechanical properties of the Pd-based superalloys are determined by the stress-strain method and Voigt-Reuss-Hill approximation. It is found that Pd31TM is mechanically stable, and Pd31Tc has the largest C11, with a value 279.7 GPa. The Pd31Cr has the highest bulk modulus with a value of 299.8 GPa. The Pd31Fe has the largest shear modulus and Young's modulus with the values of 73.8 GPa and 195.2 GPa, respectively. By using the anisotropic index, the anisotropic mechanical properties of the Pd31TM are discussed, and three-dimensional (3D) surface contours and the planar projections on (001) and (110) planes are also investigated by the Young modulus.

Key words: high temperature superalloy first-principles calculations, palladium mechanical properties, anisotropy

中图分类号:  (Elastic moduli)

  • 62.20.de
81.05.Xj (Metamaterials for chiral, bianisotropic and other complex media) 71.20.-b (Electron density of states and band structure of crystalline solids) 71.23.-k (Electronic structure of disordered solids)