The increased application of quantum-mechanical-based methodologies to the study of alloy stability has required a re-assessment of the field. The focus is mainly on inorganic materials in the soli ...

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Interface between quantum-mechanical-based approaches, experiments, and CALPHAD methodology

Thermodynamic calculations of Fe-Zr and Fe-Zr-C systems have been performed using the Thermo-Calc software based on an extensive amount of experimental data, including the thermodynamic measurements and available phase diagram information. The calculated thermodynamic properties and phase diagram in the Fe-Zr system account for the experimental data reasonably, while the calculated solubility of ZrC in γFe in the Fe-Zr-C system is a little smaller than the only experimental data by Narrita; to clear up this discrepancy, further investigations on the Fe-Zr-C as well as the Zr-C systems are needed.

Thermodynamic Calculations of Fe-Zr and Fe-Zr-C Systems

A physical basis is presented for the widely applied empirical model for energy effects in metallic systems, which describes those energy effects in terms of interfacial energies between metal atomic cells. Experimental information on the Mossbauer isomer shift in alloys supports the two-term description of the atomic model for interfacial energies and alloy heats of formation. The presence of a charge transfer of the order of 0.5 el/at in case Δφ∗ = 1 is corroborated. There is quantitative support for an electron density mismatch term leading to intra-atomic electron conversion. The third term in the empirical formula for enthalpy effects in alloys, only occuring in combinations of transition metals with polyvalent non-transition metals, is attributed to intra-atomic electronic pressure relaxation.

Energy effects and charge transfer in metal physics; modelling in real space

Previous papers in the current series provide descriptive information concerning one hundred twenty binary system composed of boron, carbon, aluminum, silicon, titanium, vanadium, chromium, manganese, iron, cobalt, nickel, copper, niobium, molybdenum and tungsten. The current work extends the data base to include tantalum by performing CALPHAD analyses of the fifteen binary systems based on the heats of formation estimated by Niessen et al. and Colinet et al.

Coupled thermochemical and phase diagram data for tantalum based binary alloys

The development of the high entropy alloys (HEAs) is amongst the most important topics in the field of materials science during the last two decades. The concept of multicomponent, near-equimolar systems has been already applied to the number of other systems, including oxides, carbides, diborides, silicides, and it can be expected that other groups of materials will follow. One of the main driving forces for the development of HEAs is the so-called “four core effects”: high entropy effects, severe lattice distortion, cocktail effect, and sluggish diffusion effect. Their existence and extent has been a subject of heated discussion. Probably the least studied of them is the sluggish diffusion effect, which is of the, especially, high importance from the point of view of the most possible applications of HEAs—as high-temperature materials. Its alleged existence carries a promise of obtaining materials with superior mechanical properties, higher creep resistance, and less susceptibility to high-temperature corrosion. In the current review, the state-of-the-art of diffusion studies in HEAs was presented, as well as the resulting conclusions concerning the existence of the sluggish diffusion effect. Based on the literature analysis, it can be stated that there is no experimental evidence, which would support the existence of the sluggish diffusion in HEAs on the level of tracer and self-diffusivities. Nevertheless, it can be pointed out that our current state of knowledge on the diffusion in HEAs is still far from complete; therefore, further directions of studies are proposed.

State-of-the-Art Diffusion Studies in the High Entropy Alloys

A simple electron band theory model of the enthalpy of formation ΔH of transition metal alloys is used to predict ΔH for 210 transition metal alloys as a function of composition. Some of the input parameters of the model namely bandwidths, atomic energy levels are allowed to vary within certain constraints to closely approximate any known value of ΔH. For this purpose experimental values of the enthalpy of formation are listed for binary transition metals alloys. The resulting predictions of the model are compared with the experimental data as well as with the calculated values from various models.

Trends in cohesive energy of transition metal alloys

We present simple band-models able to calculate the thermodynamic data for transition metal based alloys in a tight-binding approach. In the case of d metal-p metal alloys the highly negative values of thermodynamic data have been explained from the filling of the d-band of the transition metal by the sp electrons of p metal. For binary transitional alloys, the heats of formation are studied as a function of differences between elemental bandwidths and atomic energy levels.

Bonding and thermodynamic properties of the transition metal based alloys

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Trends in cohesive energy of transition metal alloys

Bonding and thermodynamic properties of the transition metal based alloys