No description available.

Aspersão térmica é um processo de produção de revestimentos metálicos, poliméricos, cerâmicos ou compósitos sobre superfícies previamente preparadas que objetiva na maioria das vezes a prevenção contra o desgaste e/ou corrosão e também a recuperação dimensional de superfícies desgastadas. Ligas de Ni-Al são extensivamente empregadas na aspersão térmica para reconstrução dimensional e como camada de ligação como materiais que não se ligam adequadamente à superfície a ser revestida. A baixa dureza e resistência ao desgaste (principalmente em aplicações de reconstrução dimensional) desta liga poderiam ser contornadas pela adição de partículas ou compostos de altas durezas na matéria prima em pó antes da aspersão. Neste trabalho avaliou-se a influência da adição de NbC e do composto cerâmico Al2O3+TiO2 no desempenho ao desgaste de revestimentos de Ni-Al, bem como verificou-se as alterações microestruturais, químicas, e mecânicas decorrentes. Para tanto se adicionou 25%p de NbC ou 25%p do composto Al2O3+TiO2 à liga base de Ni-Al, formando-se dois materiais compósitos: Ni-Al + NbC e Ni-Al + (Al2O3+TiO2). Utilizou-se microscópio eletrônico de varredura com EDS para caracterizar as matérias primas e os revestimentos produzidos, assim como determinar o mecanismo de desgaste nos ensaios de micro-abrasão tipo \"esfera-livre\" e \"esfera-fixa\". Mediram-se as durezas superficiais e as microdurezas das fases por meio dos ensaios Rockwell Superficial e microdureza Vickers. Avaliou-se a resistência ao desgaste por meio de ensaios de micro-abrasão nas modalidades \"esfera-livre\" e \"esfera-fixa\". As adições dos materiais citados na liga a base de níquel alteraram características microestruturais importantes, como aumento do percentual de óxidos, bem como a composição química e distribuição dos elementos nas camadas formadas; ocorreram também aumentos significativos das durezas e nas resistências ao desgaste dos revestimentos. / Thermo Spray is a metallic, polymeric, ceramic and composite coating process applied over a previously prepared surface usually seeking to improve wear and/or corrosion resistance. It is also used to repair worn surfaces restoring the original dimensions. Ni-Al alloys are used as a primer coating to promote the adhesion between surface and incompatible coatings and also extensively in the reconstruction of worn surfaces. The low hardness and wear resistance (when used in reconstruction applications) of this alloy could be improved by the addition of hard particles/composites to the powdered raw material prior to the spray operation. In this work the influence of NbC and Al2O3+TiO2 additions to Ni-Al alloys were evaluated concerning wear performance and the resulting changes in microstructure, chemical and mechanical behavior. The experimental procedure included the preparation of samples of the Ni-Al base alloy with additions of 25wt% of NbC or 25wt% of Al2O3+TiO2, what resulted in two different sprayed composite materials: Ni-Al + NbC e Ni-Al + (Al2O3+TiO2). SEM with EDS microprobe was used to characterize the raw materials, the sprayed coating samples and the type of wear mechanism occurring in the wear tests of the type \"free sphere\" and \"fixed sphere\" micro abrasion that were used to evaluate the wear resistance of the samples. Surface hardness and micro hardness of the different phases in the coatings were evaluated using Rockwell and Vickers micro hardness testing machines respectively. The addition of the hard phases promoted important changes in the Ni-Al base alloy, decreasing the porosity level and increasing the percentage of oxides. Hardness were significantly increased as well as the wear resistance of the coatings.

Aspersão térmica é um processo de produção de revestimentos metálicos, poliméricos, cerâmicos ou compósitos sobre superfícies previamente preparadas que objetiva na maioria das vezes a prevenção contra o desgaste e/ou corrosão e também a recuperação dimensional de superfícies desgastadas. Ligas de Ni-Al são extensivamente empregadas na aspersão térmica para reconstrução dimensional e como camada de ligação como materiais que não se ligam adequadamente à superfície a ser revestida. A baixa dureza e resistência ao desgaste (principalmente em aplicações de reconstrução dimensional) desta liga poderiam ser contornadas pela adição de partículas ou compostos de altas durezas na matéria prima em pó antes da aspersão. Neste trabalho avaliou-se a influência da adição de NbC e do composto cerâmico Al2O3+TiO2 no desempenho ao desgaste de revestimentos de Ni-Al, bem como verificou-se as alterações microestruturais, químicas, e mecânicas decorrentes. Para tanto se adicionou 25%p de NbC ou 25%p do composto Al2O3+TiO2 à liga base de Ni-Al, formando-se dois materiais compósitos: Ni-Al + NbC e Ni-Al + (Al2O3+TiO2). Utilizou-se microscópio eletrônico de varredura com EDS para caracterizar as matérias primas e os revestimentos produzidos, assim como determinar o mecanismo de desgaste nos ensaios de micro-abrasão tipo \"esfera-livre\" e \"esfera-fixa\". Mediram-se as durezas superficiais e as microdurezas das fases por meio dos ensaios Rockwell Superficial e microdureza Vickers. Avaliou-se a resistência ao desgaste por meio de ensaios de micro-abrasão nas modalidades \"esfera-livre\" e \"esfera-fixa\". As adições dos materiais citados na liga a base de níquel alteraram características microestruturais importantes, como aumento do percentual de óxidos, bem como a composição química e distribuição dos elementos nas camadas formadas; ocorreram também aumentos significativos das durezas e nas resistências ao desgaste dos revestimentos. / Thermo Spray is a metallic, polymeric, ceramic and composite coating process applied over a previously prepared surface usually seeking to improve wear and/or corrosion resistance. It is also used to repair worn surfaces restoring the original dimensions. Ni-Al alloys are used as a primer coating to promote the adhesion between surface and incompatible coatings and also extensively in the reconstruction of worn surfaces. The low hardness and wear resistance (when used in reconstruction applications) of this alloy could be improved by the addition of hard particles/composites to the powdered raw material prior to the spray operation. In this work the influence of NbC and Al2O3+TiO2 additions to Ni-Al alloys were evaluated concerning wear performance and the resulting changes in microstructure, chemical and mechanical behavior. The experimental procedure included the preparation of samples of the Ni-Al base alloy with additions of 25wt% of NbC or 25wt% of Al2O3+TiO2, what resulted in two different sprayed composite materials: Ni-Al + NbC e Ni-Al + (Al2O3+TiO2). SEM with EDS microprobe was used to characterize the raw materials, the sprayed coating samples and the type of wear mechanism occurring in the wear tests of the type \"free sphere\" and \"fixed sphere\" micro abrasion that were used to evaluate the wear resistance of the samples. Surface hardness and micro hardness of the different phases in the coatings were evaluated using Rockwell and Vickers micro hardness testing machines respectively. The addition of the hard phases promoted important changes in the Ni-Al base alloy, decreasing the porosity level and increasing the percentage of oxides. Hardness were significantly increased as well as the wear resistance of the coatings.

The excellent high temperature microstructure stability, high strength, and oxidation resistance of intermetallics has for long driven the development of intermetallic based alloys. More recent studies demonstrated attractive properties of eutectic intermetallic in the Ni-Al-Zr systems. This thesis deals with study of binary Ni3Al+Ni7Zr2, NiAl+Ni7Zr2 and Ni3Al+NiAl+Ni7Zr2 ternary intermetallic eutectic alloys in this system and includes the identification of compositions that would yield each eutectic structure and their microstructural characterization, mechanical and oxidation behavior. The thesis is divided into six chapters. Chapter 1 reviews the study on high temperature materials development and presents the objectives of work in the current thesis. Various experimental techniques used for alloy preparation (vacuum arc melting and vacuum suction casting), microstructural characterization (optical microscopy, scanning electron microscopy (SEM), transmission electron microscopy (TEM), x-ray Diffraction (XRD), electron probe micro analyzer (EPMA), differential scanning calorimetry (DSC)), compression tests, microhardness tests and thermo gravimetric analysis (TGA) are described in Chapter 2. The specific background of work related to each chapter together with experimental results and discussion are given in next three chapters. Chapter 3 reports the method of identification of the composition for each of the eutectic alloys referred to above. The identification of alloy compositions of binary eutectics Ni3Al+Ni7Zr2 (Ni-13.5Al-11Zr), NiAl+Ni7Zr2 (Ni-19Al-12Zr) and Ni3Al+NiAl+Ni7Zr2 ternary eutectic (Ni-18.4Al-11.6Zr) is carried out with the help of available liquidus projection of Ni-Al-Zr system, and the iterative melting of numerous compositions that were refined to define the critical compositions for each eutectic. The microstructural features of these alloys have been characterized using optical and electron microscopy. Phase identification is confirmed by X ray diffraction, EPMA and TEM. The microstructure of Ni3Al+Ni7Zr2 and Ni3Al+NiAl+Ni7Zr2 ternary eutectic alloy shows similar eutectic morphologies. The eutectic colony consists of lamellar plates at center and intermixed lamellar-rod irregular morphologies towards the boundaries of the colonies. However, the NiAl+Ni7Zr2 eutectic alloy shows a fine, lamellar plate morphology throughout the microstructure. The orientation relationship between eutectic phases is determined using TEM technique for each alloy composition. Onsets of melting and liquidus temperatures have been identified by Differential Scanning Calorimetry. Modified liquidus projections of Ni-Al-Zr system near the Ni3Al+NiAl+Ni7Zr2 ternary eutectic region have been derived from present experimental work. Chapter 4 focuses on understanding the mechanical behaviour of these individual eutectics at room temperature and high temperature. An attempt has been made to correlate the microstructure and mechanical properties of eutectics by measuring room temperature hardness, compressive yield strength at various temperatures, and examination of slip bands, crack initiation and fractography. It is observed that NiAl+Ni7Zr2 eutectic possesses the highest yield strength and hardness followed by ternary eutectic and then the Ni3Al+Ni7Zr2 eutectic. The yield strength of these eutectics decreases rapidly beyond 700oC and this decrease is accompanied by substantial increase in compressive ductility and steady state flow, with little work hardening. Chapter 5 explores the isothermal oxidation behavior at high temperatures of these eutectic alloys. Oxidation kinetics have been measured at various temperatures (900oC, 1000oC, 1050oC and 1100oC) are carried out using the thermo gravimetric analysis technique (TGA). The oxidation behavior has been characterized using TGA, X ray diffraction and EPMA. The Top surface of oxide layer shows compact, NiO layer with a fine grain size. The cross section of oxide samples shows five distinct microstructural and compositional layers at steady state. Attempt has been made to understand the oxidation mechanism, sequence of layer formation in correlation with microstructure and weight gains, rate constants and activation energy analysis. Finally Chapter 6 presents a summary of the current work and suggests for further work.

Ferromagnetic shape memory alloys FSMAs have diverse application, especially in the aerospace and bio-medical industries. They are a class of active and smart materials exhibiting strains under the influence of an applied magnetic field. These magnetic properties are mainly attributed to the martensitic structural phase trans- formation these material experience in response to temperature variation. Co-Ni-Al based alloys are one of the most promising ferromagnetic shape memory alloy FSMA that has been put recently under extensive study by researchers. They have shown extensive and promising features specifically those related to self-actuation. The effect of valence electron concentration and magnetic properties of Co-Ni-Al based ferromagnetic shape memory alloys on the martensitic transformations were analyzed utilizing Ab-initio first principle calculations. The variations of martensite start temperatures (Ms) and magnetic properties of a number of stoichiometric and mnon-stoichiometric Co-Ni-Al ferromagnetic shape memory alloys (FSMA’s) with B2 austenite structure were studied and analyzed as a function of composition and lattice site ordering and site preference. A major conclusion of this thesis suggests that the magnetic valence number (Zm) should be considered in conjunction to the e/a ratio if the composition profile of the Ms is to be determined. Both Monte-Carlo and Ab-initio simulations were implemented to obtain the magnetic Heisenberg’s exchange coupling parameters (J m) and model the magnetic transformations in stoichiometric Co2NiAl FSMAs. Two different cubic structures, ordered and disordered were compared to their tetragonal distortions martensitic phases and their Curie temperature (TC ) were obtained from the Monte-Carlo magnetic susceptibility temperature profile.

A laser-driven flyer impact system was constructed, characterized, and validated for performing uniaxial-strain experiments to investigate the shock equation-of-state (EOS) and processes leading to reaction initiation in thin, fully-dense Ni-Al nanolayered foils. Additionally, various fully-dense Ni-Al mixtures with highly heterogeneous microstructures and widely varying length scales were investigated to understand influence of meso-scale features on the shock compression and reaction response. Ni-Al composites are a class of reactive materials also called Structural Energetic Materials (SEMs), which aim to combine stiffness and strength with the ability to release large amounts of energy through highly exothermic reactions when the constituents are intimately mixed during shock loading. While porous reactive materials have been studied extensively, the processes leading to reaction initiation in fully-dense mixtures consisting of phases with disparate mechanical properties is more ambiguous. A table-top, small-scale laser system was developed for studying shock-induced effects in extremely thin reactive materials. Laser accelerated thin foil impact experiments utilizing time-resolved interferometry allowed for measuring the Hugoniot of the nanolayered Ni-Al foil over a range of particle velocities/pressures. Separate recovery experiments were performed by shock-loading Ni-Al foils slightly below the reaction initiation threshold and performing post-mortem TEM/STEM analysis to identify the constituent mixing processes leading to reaction. Direct-shock experiments were performed on the different fully-dense Ni-Al mixtures and hydrodynamic simulations using real microstructures allowed direct correlations with the experiment results, which yielded an improved understanding of the effect of phase arrangement on the shock propagation and reaction initiation response. The EOS experiments performed at particle velocities > 200 m/s showed a deviation from the predicted inert trend and recovered targets showed complete reaction to the B2-NiAl intermetallic phase. The measured deviation from inert behavior and state of recovered material suggests the occurrence of a shock-induced chemical reaction. The shocked (but unreacted) Ni-Al materials contained distinct constituent mixing features (layer jets and intermixed zones), where significant elemental penetration occurred and are likely sources of reaction initiation. The observed results provide the first clear evidence of shock-induced reactions in fully-dense nanolayered Ni-Al foils.

The thesis introduces a novel alloy system based on submicron distributions of intermetallic phases realised through eutectic solidification in the ternary system Ni-Al-Zr. Various compositions in this system comprising of intermetallic phases distributed in different eutectic structures show ultra-high strength at temperatures upto 700°C combined with reasonable tensile plasticity, exceptional oxidation resistance and high temperature structural stability. Intermetallics have long been used in high temperature alloys systems such as in the classical Ni-base superalloys that derive their strength from nanoscale dispersions of the aluminide, Ni3Al(γ’) in a matrix of disordered fcc Ni (γ), alloyed with expensive, high density refractory elements such as Re and Ru. The high temperature applications of intermetallics derive from their strength retention to high temperatures, creep resistance enabled by low diffusion rates, and attractive oxidation resistance based on high concentration of elements such as Al that forms stable oxides. Several decades of effort on the development of new generation of intermetallic alloys through the 80’s and 90’s have gone unrewarded, with the exception of TiAl based alloys that are now used in recent generation aircraft engines. The promise of intermetallics as high temperature candidate materials is limited by their poor ductility or toughness arising from several intrinsic properties such as low grain boundary cohesive strength (in the case of Ni3Al) or an insufficient number of slip systems (as in NiAl) or extrinsic effects such as embrittlement by hydrogen (Fe3Al) that derive fundamentally from the existence of directionality in bonding. However, low ductility or toughness can often be alleviated by limiting the length scale for slip. We have therefore examined the possibility of combining intermetallics in the form of eutectic structures, potentially limiting slip lengths within each intermetallic constituent. Eutectic structures in binary systems limit the choice of intermetallic combinations so that finding such combinations with engineering potential is difficult. On the other hand combinations of three elements or more would enable a significantly larger set of permutations of eutectic intermetallics, provided the constituent binary phase diagrams contain either eutectic or peritectic reactions involving intermetallic phases, as well as intermediate intermetallic phases. The ternary Ni-Al-Zr system met our criterion in several ways. The Ni-Al binary phase diagram shows a peritectic reaction from liquid and NiAl (Pm 3m, B2 with a lattice parameter of 0.288nm) to form Ni3Al (Pm 3m, L12 with a lattice parameter of 0.356 nm), intermetallics that have been extensively investigated in earlier literature. The Ni-Zr system shows a peritectic reaction between liquid and the Ni7Zr2 (C12/m1 with a lattice parameters a=0.469nm, b=0.823nm, c=1.219nm) phase to form the intermetallic Ni5Zr (F 43m with a lattice parameter of 0.670nm). Further the NiAl and Ni7Zr2 are both intermediate phases and should therefore form a mono-variant eutectic on the composition line joining these two phases in the ternary system. We note that Zr participates in many glass forming systems. In the Ni-Zr system, for example, glass forming ability has been associated with the structure of the liquid phase and associated low diffusivity. As a consequence, a fine scale eutectic structure may be expected. Zr has also been reported to strengthen and ductilise Ni3Al and NiAl. Finally, both Al and Zr form stable oxides and might promote oxidation resistance. After introducing the thesis in Chapter 1, the experimental details are outlined in the Chapter 2. The experimental results and subsequent discussions are presented in three subsequent chapters. Chapter 3 reports the microstructural aspects of as cast alloys in this ternary system Previous literature and our analysis of phase equilibria in the Ni-Al-Zr system based on Thermo-Calc, suggested that solidification from the liquid to form the Ni3Al + Ni5Zr, Ni3Al + Ni7Zr2 and NiAl+ Ni7Zr2 eutectics is possible. We obtained eutectic structures involving combinations of these intermetallic phases along a constant zirconium section at 11 at. %. The alloy A (Ni-77 at.%, Zr-11at.% and rest Al) contains eutectic structures containing the Ni3Al and Ni5Zr phases in two morphologies, a planar, lamellar structure and a more irregular form. The alloys B (Ni-74 at.%, Zr-11at.% and rest Al) and C (Ni-71 at.%, Zr-11at.% and rest Al) contain two different eutectic structures that combine the Ni3Al and Ni7Zr2 phases, and the NiAl and Ni7Zr2 phases. These phases were identified by a combination of X-ray diffraction, transmission electron microscopy coupled with energy dispersive spectroscopy and electron probe microanalysis. The volume fraction of each eutectic constituent is different in the two compositions in that alloy B(Ni-74 at.%, Zr-11at.% and rest Al) contains significantly higher volume fractions of the eutectic containing the Ni3Al and Ni7Zr2 phases than the alloy C (Ni-71 at.%, Zr¬11at.% and rest Al). In order to understand effect of individual phases we have melted several other alloys (alloy D to I) bounding these eutectic alloys (7-25 at.% Al, 5-15 at.% Zr and rest Ni) that form primary solidification phases of the intermetallic structures that constitute the eutectics. Chapter 4 discusses the mechanical behaviour of the fully eutectic alloys alloys as well as alloys with a combination of primary phases along with a eutectic. Mechanical behaviour was assessed in vacuum arc melted and suction cast material. The compressive strength of eutectic and off-eutectic compositions has been evaluated as a function of temperature. Very high strength levels of around 2 GPa could be achieved accompanied by reasonable room temperature tensile plasticity in the range 3-4%. The introduction of the respective primary phases of NiAl, Ni3Al, Ni5Zr and Ni7Zr2 results in decrease of strength. We have explored the origins of strength and tensile plasticity in alloys through micro and pico indentation (hardness) measurements and an examination of slip lines and crack initiation on pre-polished surface of the tensile tested samples as well as by transmission electron microscopy. Chapter 5 explores the oxidation resistance of these alloys in isothermal tests. The oxidation resistance of alloys compares well with recently developed cast single crystal alloys. Clearly, the oxide scale is extremely adherent and no spalling occurs. Electron microprobe analysis shows the presence of a fine scale, layered oxide structures and reaction zones within the substrate. The oxidation behaviour has been characterized using TGA, XRD and EPMA. We have attempted to understand the mechanism of oxidation through analysis of rate constants and activation energy coupled with microstructural observations. Chapter 6 presents a summary of the current work and present the scope for further work.

No description available.

Ce travail porte sur l'étude par simulation en champ de phase du vieillissement isotherme de trois alliages intermétalliques. Nous avons montré que les alliages Ni-Al "inverses", dans lesquels les précipités sont désordonnés et coexistent avec la matrice ordonnée, reproduisent le chemin cinétique des alliages Ni-Al "directs". Une étude statistique de l'alliage Al-Sc a montré que la théorie LSW ne reproduit pas la fonction de distribution de taille de particules sur les stades de coalescence avancés. Nos simulations montrent que la compétition entre les forces motrices chimique, élastique et l'énergie d'interface est à l'origine de la croissance en forme de "papillon" des précipités Al3Sc isolés. Enfin, nous avons adapté le modèle de champ de phase pour l'alliage ternaire Al-Zr-Sc afin de caractériser l'évolution de la composition des précipités Al3(Zr,Sc) durant la coalescence. Nos simulations reproduisent la structure coeur-coquille de ces précipités observée expérimentalement.

We have studied precipitate growth and coarsening in ternary alloys using two different phase held models. The first one is a ternary extension of the classical Cahn-Hilliard (C-H) model in which both the phases are characterized using conserved held variables i.e. composition (cB; cC ); mobility matrix and gradient energy efficient are the other input parameters in this model. In the second model, each phase is treated as separate, and phase identify cation is through a (non-conserved) phase held variable ; we have used a grand potential-based (GP) formulation, due to Plapp [1], Choudhury and Nestler [2], where interfacial energy and interface width, as well as free energy and diffusivity matrix for the relevant phases are the input parameters. The first model i.e. the Cahn-Hilliard (C-H) type model is conceptually simple. The model for ternary is a straight forward extension of the binary. The grand potential (GP) formulation has the advantage of being able to incorporate thermodynamic database like Thermocalc in it. We present below a summary of the findings of our research on (a) precipitate growth, precipitate coarsening, and (c) a critical comparison between results from phase held simulations and those from experiments on an Ni-Al-Mo alloy Precipitate growth In our study of precipitate growth in ternary alloys, we end that when both the solute elements have the same diffusivity, precipitate growth behaviour in ternary alloys is identical to that binary alloys; specifically, we recover the temporal power law r2 = kgt relating the particle radius to time, and the growth kg depends only on supersaturation (i.e., equilibrium volume fraction of the precipitate phase), and is independent of the slope of the tie line. However, when one solute element, (say, C) di uses slower than the other (i.e. (DCC =DBB) < 1,(where DBB, DCC are intertie suavities’ in the lab frame of reference), the ux of C at the interface is smaller than that of species B, causing the precipitate to become depleted in C and enriched in B; this process continues until the growth phase enters a scaling regime where we recover the temporal law for growth: r2 = kgt. In this regime, the tie line selected by the precipitate and matrix interfacial compositions is different from the thermodynamic tie line containing the alloy, a result first reported by Coates [3]. After validating our phase held model quantitatively through a critical comparison with Coates' theory of tie line selection, we have characterized the growth behaviour: specifically, we end that growth kg drops with decreasing value of DCC ; the magnitude of this drop is stronger for alloys which (a) are on higher-C tie lines (i.e., the slope of the tie line is higher), and (b) have smaller precipitate volume fractions. Precipitate coarsening In our simulations, we end that precipitate coarsening does indeed enter a scaling regime where the temporal power law r3 = kt (which relates the average precipitate radius r to (b) time t) is valid; the coarsening rate k depends, as expected, not only on precipitate volume fraction, but also on the slope of the tie line and diffusivity ratio (DCC =DBB). (c) (d) When the solutes have equal diffusivity (i.e., (DCC =DBB) = 1), the coarsening behaviour is essentially the same as that in a binary alloy. However, when solute C (say) is the slower di using species, the coarsening rate k drops, with a deeper drop in alloys on higher-C tie lines. Both these conclusions are similar to those from our study of precipitate growth. (e) (f) However, there is a crucial difference between precipitate growth and coarsening in ternary alloys: The suppression in coarsening rate (for DCC < DBB) in ternary alloys is accompanied by another e ect: larger (and growing) precipitates are richer in the faster di using species B, while the smaller and shrinking precipitates are richer in the slower di using C. In other words, during coarsening in ternary alloys, the tie line selected by precipitate and matrix interfacial components depends on precipitate size; during growth, however, the scaling regime is characterized by the same tie line, independent of precipitate size. (g) (h) (i) Critical comparison between theory and experiment (j) (k) (l) We have used the grand potential based phase held model [1] [2] to study coarsening in Ni-Al-Mo alloys. This model has the advantage of ease with which we can incorporate the thermodynamic and kinetic data on real alloys. (m) (n) A comparison of coarsening rate from our 3D simulations with the experimentally observed rate reveals that diffusivity of the faster di using species (which, in Ni-Al-Mo alloys, is aluminium) from our simulations is within an order of magnitude from the experimental value. However the dominant term in the (@ =@c) matrix is underestimated by 2 to 3 orders of magnitude (compared to its value computed from CALPHAD-based thermodynamic data).