Vsevolod I. Razumovskiy

Analysis of the Alloying System in Ni-Base Superalloys Based on Ab Initio Study of Impurity Segregation to Ni Grain Boundary

A new approach to the design of Ni-based polycrystalline superalloys is proposed. It is based on a concept that under given structural conditions, the performance of superalloys is determined by the strength of interatomic bonding both in the bulk and at grain boundaries of material. We characterize the former by the cohesive energy of the bulk alloy, whereas for the latter we employ the work of separation of a representative high angle grain boundary. On the basis of our first principle calculations we suggest Hf and Zr as “minor alloying additions” to Ni-based alloys. Re, on the other hand, appears to be of little importance in polycrystalline alloys.

Effect of alloying elements and impurities on interface properties in aluminum alloys

The segregation energies of B, Si, P, Cr, Ni, Zr, and Mg on the special grain boundary (GB) Σ5 (210)[100] and on the open (210) surface of aluminum have been determined and the GB splitting energy has been calculated by the density functional theory methods. It has been shown that all elements listed above enrich the GB; for B, Si, P, Cr, Ni and Zr, Mg, interstitial and substitutional sites are preferred, respectively. The effect of alloying elements on the GB binding has been estimated using the parameter η equal to the change in the fracture work of the aluminum GB when adding alloying element atoms. From the viewpoint of strengthening the GB binding forces, Zr, Cr, Ni, and Mg are efficient, Si and B are neutral and phosphorus weakens GBs.

Effect of the Particle Size of γ' Phase on the Mechanical Properties of Ni base Superalloy

The effect of γ’ particle size upon the mechanical properties of Ni base superalloy EP741NP obtained by powder metallurgy was investigated. The particle size of γ’ phase in γ-γ’ microstructure was varied by changing the cooling rate V from the temperature of the solid solution treatment at 1200 °C (V = 80, 200 and 400 °C \ min.). After solid solution treatment billets were subjected to aging in the standard mode. It was established that as V increases from 80 to 200 °C \ min., the average particle’s size of γ’ phase decreases from 0.54 microns to 0.22 microns in the aged state. This improves the characteristics of creep and low cycle fatigue at 650°C: time to rupture under load 1000 MPa increased from 132 hours to 416 hours and low cycle fatigue increased from 42,215 to 82,016 cycles.

Temperature dependence of stacking-fault and anti-phase boundary energies in Al Sc from ab initio calculations

Abstract Temperature dependence of intrinsic stacking-fault energies (SFE) and anti-phase boundary energies (APBE) of Al Sc is investigated in first-principles calculations using the axial Ising model and supercell approach. The temperature effect has been taken into consideration by including the one-electron thermal excitations in the electronic structure calculations, and vibrational free energy in the harmonic approximation as well as by using temperature dependent lattice constant. The latter has been determined within the Debye–Grüneisen model, which reproduces well the experimental data. The APBE and SFE are found to be reduced by about 10% in the temperature interval from 0 to 1000 K. It is shown that the inclusion of the free energy of lattice vibrations in the harmonic approximation increases the SFE further by about 4%. We also find a substantial contribution from local lattice relaxations in the case of APBE for the (1 1 1) plane and SFE leading to their reduction by about 30%.

Ab-initio calculations of kinetic properties in ZrC and TiC carbides

Self-diffusion of the metal and carbon atoms in TiC and ZrC carbides is studied by first principles methods. Our calculations yield point defects energies, vacancy jump barriers and diffusion pre-factors in TiC and ZrC. The results are in reasonable agreement with the available experimental data and suggest that the self-diffusion mechanism for metal atoms in these carbides may involve nearest-neighbor vacancy pairs (one metal and one carbon vacancy).

The Influence of Alloying Elements on Grain Boundary and Bulk Cohesion in Aluminum Alloys: Ab Initio Study

The effect of B, Si, P, Cr, Ni, Zr and Mg on cohesive properties of Al and the special grain boundary (GB) Σ5 (210)[100], as well as their segregation behavior at the GB and the (210) surface are studied by first principles method. The analysis of these parameters allows us to single out Ni as the best and phosphorus as the worst interatomic bond strengthening alloying elements.

Effect of а Number of Transition Metals on the Cohesive Properties of Cr-Ni-Base Alloys

We used the results of ab initio calculations to improve the high temperature mechanical properties of a Cr-Ni-base alloy (Cr-33Ni-2W-0,3Ti-0,3V, wt.%) (alloy I) with two-phase α - γ microstructure. It was established that γ – phase in Cr-Ni-base alloy (I) plays a key role in the processes of plastic deformation. By analogy with Ni-base superalloys the bulk and grain boundaries cohesion in γ – phase of the Cr-Ni-base alloy (I) were strengthened by adding a package of the “low alloying” elements (Zr, Hf, Nb, Ta) (alloy II) chosen in accordance with our theoretical predictions. We further investigated an influence of a sum (Ta, Nb, Hf, Zr) like the low alloying additions on the mechanical properties of Cr-Ni-base alloy (I). The results of mechanical testing revealed a significant strengthening of the alloy (II) in comparison with (I) at the temperature 1080 oC in accordance with our predictions. We also investigated the microstructure’s peculiarities of the alloys (I) and (II).

New Pt-based Superalloy System Designed from First Principles

Pt-Sc alloys with the ?-? microstructure are proposed as a basis for a new generation of Pt-based superalloys for ultrahigh-temperature applications. This alloy system was identified on the basis o ...