First-Principles Study of the Influence of Lattice Misfit on the Behavior and the Ductility Effect of Hafnium in Ni–Ni3Al System

doi:10.1007/s40195-014-0026-6

Abstract

Abstract:

Two Ni/Ni₃Al-interface-contained cluster models with/without lattice misfit are studied by first-principles method to clarify the debates about the segregation behaviors of Hafnium (Hf) and explore the influence of lattice misfit on the ductility effect of Hf. It is found that though Hf prefers to substitute Al rather than Ni in Ni₃Al phase within most of the investigated misfit range, its stronger preferring to Ni phase than Ni₃Al phase makes it impossible to go into Ni₃Al phase to occupy Al site in Ni–Ni₃Al alloys. Bond order analysis in Hf-free case shows that lattice misfit has different effects on the Griffith work of interfacial cleavage 2γ_int/E and the maximum theoretical shear stress τ_max of Ni and Ni₃Al, contributing to the existence of anomalous strength-temperature phenomena in Ni₃Al alloys. However, the addition of Hf will make the 2γ_int/E (or τ_max) of both Ni₃Al and Ni decrease (or increase) with lattice misfit, indicating that the addition of Hf may make the anomalous strength-temperature relationship in Ni₃Al region disappear locally.

Key words: Hafnium, Lattice misfit, Segregation, Ductility

Yuxi Wu, Jia Guo, Jieshan Hou, Wanglin Zhang, Renzhong Huang, Xianguo Liu, Xiufang Ma, Qianfeng Zhang. First-Principles Study of the Influence of Lattice Misfit on the Behavior and the Ductility Effect of Hafnium in Ni–Ni₃Al System[J]. Acta Metallurgica Sinica (English Letters), 2014, 27(1): 87-94.

Figures/Tables 7

Fig. 1 Two cluster models used in calculations. According to the C4V symmetry of the models, atoms are labeled with number n (n = 1–16). The cyan spheres donate Al atoms, the black spheres Ni atoms, and the blue spheres are substitute site for Hf: a model 1, the center of Ni3Al region is Ni site, 1Mj(j = 1–4) is occupied by Ni or Hf atom; b model 2, the center of Ni3Al region is Al site, 2Mj (j = 1, 2) is occupied by Ni or Hf atom, 2Mj (j = 3, 4) is occupied by Al or Hf atom

Fig. 2 The binding energy \( E_{iMj}^{\text{b}} \) (i = 1, 2; j = 0–4) as a function of lattice misfit δD for Ni3Al alloys in model 1 a model 2 b

Fig. 3 The binding energy \( E_{iMj}^{\text{b}} \) (i = 1, 2; j = 0–4) as a function of lattice misfit δU for Ni alloys in model 1 a in model 2 b

Fig. 4 The substitution energy \( E_{iMj}^{\text{s}} \) for Hf at sites iMj (i = 1, 2; j = 1–4) as a function of lattice misfit δD for Ni3Al alloys in model 1 a model 2 b. The dashed lines are crossing zero

Fig. 5 The substitution energy \( E_{iMj}^{\text{s}} \) for Hf at sites iMj (i = 1, 2; j = 1–4) as a function of lattice misfit δU for Ni alloys in model 1 a model 2 b

Fig. 6 The substitution energy \( E_{iM 4}^{\text{s}} \) for Hf at sites iM4 (i = 1, 2) as a function of lattice misfit δD in Ni3Al alloys

Table 1 The BOP, BOV, 2γint/E, and τmax at different sites 2Mj before (Hf free) and after (Hf doped) the substitution of Hf under different misfits δ in model 2

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First-Principles Study of the Influence of Lattice Misfit on the Behavior and the Ductility Effect of Hafnium in Ni–Ni₃Al System

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