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

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 3 d, 4 d, 5 d 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.

Novel structures and mechanical properties of Zr_(2)N:Ab initio description under high pressures

With the formation of structural vacancies,zirconium nitrides(key materials for cutting coatings,super wearresistance,and thermal barrier coatings) display a variety of compositions and phases featuring both cation and nitrogen enrichment.This study presents a systematic exploration of the stable crystal structures of zirconium heminitride combining the evolutionary algorithm method and ab initio density functional theory calculations at pressures of 0 GPa,30 GPa,60 GPa,90 GPa,120 GPa,150 GPa,and 200 GPa.In addition to the previously proposed phases P42/mnm-,Pnnn-,and Cmcm-Zr2 N,five new high-pressure Zr_(2)N phases of PA/nmm,IA/mcm,P2_(1)/m,P3 m1,and C2/m are discovered.An enthalpy study of these candidate configurations reveals various structural phase transformations of Zr2 N under pressure.By calculating the elastic constants and phonon dispersion,the mechanical and dynamical stabilities of all predicted structures are examined at ambient and high pressures.To understand the structure-property relationships,the mechanical properties of all Zr_(2)N compounds are investigated,including the elastic moduli,Vickers hardness,and directional dependence of Young’s modulus.The Cmncm-Zr2 N phase is found to belong to the brittle materials and has the highest Vickers hardness(12.9 GPa) among all candidate phases,while the I4/mcm-Zr2 N phase is the most ductile and has the lowest Vickers hardness(2.1 GPa).Furthermore,the electronic mechanism underlying the diverse mechanical behaviors of Zr2 N structures is discussed by analyzing the partial density of states.

Dependence of mechanical properties on the site occupancy of ternary alloying elements in γ'-Ni3Al: Ab initio description for shear and tensile deformation

The site occupancy behavior of ternary alloying elements inγ'-Ni3Al(a key strengthening phase of commercial Ni-based single-crystal superalloys)can change with temperature and alloy composition owing to the effect of entropy.Using a total-energy method based on density functional theory,the dependence of tensile and shear behaviors on the site preference of alloying elements inγ'-Ni3Al were investigated in detail.Our results demonstrate that Fe,Ru,and Ir can significantly improve the ideal tensile and shear strength of theγ'phase when occupying the Al site,with Ru resulting in the strongest enhancement.In contrast,elements with fully filled d orbitals(i.e.,Cu,Zn,Ag,and Cd)are expected to reduce the ideal tensile and shear strength.The calculated stress-strain relationships of Ni3Al alloys indicate that none of the alloying elements can simultaneously increase the ideal strength of theγ'phase for both Ni1-site and Ni2-site substitutions.In addition,the charge redistribution and the bond length of the alloying elements and host atoms during the tensile and shear processes are analyzed to unveil the underlying electronic mechanisms.

Multiscale energy density algorithm and application to surface structure of Ni matrix of superalloy

Multiscale materials modeling as a new technique could offer more accurate predictive capabilities. The most active area of research for multiscale modeling focuses on the concurrent coupling by considering models on disparate scales simultaneously. In this paper, we present a new concurrent multiscale approach, the energy density method（EDM）, which couples the quantum mechanical（QM） and the molecular dynamics（MD） simulations simultaneously. The coupling crossing different scales is achieved by introducing a transition region between the QM and MD domains. In order to construct the energy formalism of the entire system, concept of site energy and weight parameters of disparate scales are introduced.The EDM is applied to the study of the multilayer relaxation of the Ni（001） surface structure and is validated against the periodic density functional theory（DFT） calculations. The results show that the concurrent EDM could combine the accuracy of the DFT description with the low computational cost of the MD simulation and is suitable to the study of the local defects subjected to the influence of the long-range environment.

Anisotropic elastic properties and ideal uniaxial compressive strength of TiB_2 from first principles calculations

The structural, anisotropic elastic properties and the ideal compressive and tensile strengths of titanium diboride （TiB2） were investigated using first-principles calculations based on density functional theory. The stress-strain relationships of TiB2 under 〈10i0〉, 〈12i0〉, and 〈0001〉 compressive loads were calculated. Our results showed that the ideal uniaxial compressive strengths are ｜σ〈02i0〉）｜ = 142.96 GPa, ｜σ〈0001〉 ] = 188.75 GPa, and ｜σ〈10i0〉｜ = 245.33 GPa, at strains -0.16, -0.32, and -0.24, respectively. The variational trend is just the opposite to that of the ideal tensile strength with σ〈10i0〉 = 44.13 GPa, σ〈0001〉 = 47.03 GPa, and σ〈i2i0〉 = 56.09 GPa, at strains 0.14, 0.28, and 0.22, respectively. Furthermore, it was found that TiB2 is much stronger under compression than in tension. The ratios of the ideal compressive to tensile strengths are 5.56, 2.55, and 4.01 for crystallographic directions （10i0）, 〈12i0〉, and 〈0001〉, respectively. The present results are in excellent agreement with the most recent experimental data and should be helpful to the understanding of the compressive property of TiB2.