Computational study of atomic mobility for bcc phase in Ti–Al–Fe system

Experimental diffusion data were critically assessed to develop the atomic mobility for the bcc phase of the Ti–Al–Fe system by using the DICTRA software. Good agreements were obtained from comprehensive comparisons made between the calculated and the experimental diffusion coefficients. The developed atomic mobility was then validated by well predicting the interdiffusion behavior observed from the diffusion-couple experiments in available literature.     

Experimental phase diagram study of the TiAl-rich part of the Ti–Al–Ni ternary system

Phase equilibria of the TiAl-rich part of the Ti–Al–Ni ternary system have been studied experimentally by scanning electron microscopy and electron probe micro-analysis of heat-treated alloys. Partial isothermal sections involving the liquid, β-Ti, α-Ti, α₂-Ti₃Al, γ-TiAl and τ₃-Al₃NiTi₂ phases were constructed between 1623 and 1273 K. Eight three-phase regions of the L + β + α, L + α + γ, L + β + γ, β + α + γ, L + β + τ₃, β + γ + τ₃, β + α₂ + τ₃ and α₂ + γ + τ₃ were derived. Extrapolations of these tie-triangles indicate the occurrence of three transition-type reactions; L + α = β + γ at around 1593 K, L + γ = β + τ₃ at around 1553 K, and β + γ = α + τ₃ at around 1393 K. The Ni solid solubility in the α and α₂ phase is extremely low, less than 1 at.% in all studied temperature ranges.     

Thermodynamic optimization of the Ni–Al–Nd ternary system

Thermodynamic optimization of the Ni-Al-Nd ternary system and Al-Nd binary systems have been conducted in the present work. A self-consistent set of thermodynamic parameters for the Al-Nd binary system and Ni-Al-Nd ternary system have been optimized using CALPHAD method. Isothermal sections at 600 and 700 °C as well as the liquidus projection have been reproduced. Isopleths with 93 at% Al, 9 at% Ni and 3 at% Nd, have been calculated also. The calculated thermodynamic and phase equilibria data for both the binary and the ternary systems agree fairly well with the experimental data. This work can be used as multi-component thermodynamic database for Ni-based alloys.     

Experimental investigation of phase relationship in Ti–Fe-Hf ternary system

Based on diffusion triple and equilibrated alloy methods, phase relations in the Ti–Fe-Hf ternary system were investigated using the experimental data obtained through the combination of optical microscopy (OM), X-ray diffraction (XRD), scanning electron microscopy (SEM), and electron probe microanalysis (EPMA) techniques. Isothermal sections of the Ti–Fe-Hf system at both 1073 K and 1273 K were well constructed. There are three and four three-phase regions in these two sections, respectively. According to the present results, Hf can dissolve into FeTi at approximately 3.0% at both 1073 K and 1273 K. A continuous solid solution of Fe₂(Ti, Hf) forms between the binary intermediate compounds Fe₂Ti and Fe₂Hf (h). Fe₂Hf(c) and FeHf₂ show large solid solubilities. The solubility of Ti in Fe₂Hf(c) changes from 33.9% at 1073 K to 39.0% at 1273 K, while that of FeHf₂ can reach up to approximately 63.0% at 1273 K. No ternary compound exists in the Ti–Fe-Hf ternary system.     

Diffusional mobility for fcc phase of Al–Mg–Zn system and its applications

Diffusional mobility for fcc phase of the Al–Mg and Al–Mg–Zn systems was critically assessed by using the DICTRA software (Diffusion Controlled Transformation). Good agreement was obtained from comprehensive comparisons between the calculated and experimental diffusion coefficients. The developed mobility database enables reasonable prediction of diffusion and solidification behaviours resulting from interdiffusion, such as concentration profile of diffusion couples and solidification curve of the Al–Mg alloys.     

Thermodynamic modeling of Ti–Cr–Mn ternary system

The Ti–Cr–Mn ternary system is one of the most important systems in the development of low cost titanium alloys. However, there are few reports of assessment for this system. In this paper, the previous works for the Ti–Cr–Mn system and the related binary sub-systems are reviewed. The thermodynamic parameters of TiMn₃ and TiMn₄ in the Ti–Mn system are reassessed in order to better describe the phase equilibrium involving TiMn₃ or/and TiMn₄ in the ternary system. Based on the Ti–Cr and the Cr–Mn systems modeled in the literature and the Ti–Mn system reassessed in this work, the Ti–Cr–Mn ternary system is assessed by means of the Calphad method using the ternary experimental data in the literature. The 1173 K and 1273 K isothermal sections are calculated. It is shown that the present calculated results are in good agreement with most of the experimental results.     

Thermodynamic assessment of Fe–Ti–S ternary phase diagram

A thermodynamic analysis of the Fe-Ti-S ternary system was performed by incorporating first-principles calculations into the calculation of phase diagrams (CALPHAD) method. To evaluate the Gibbs energy, the Debye-Grüneisen model was applied for some sulfides of the Ti-S binary system. In addition, the cluster expansion and cluster variation methods were used for the solid solution phases in the Ti-S binary and (Fe,Ti)S phases. The calculated Ti-S binary phase diagram showed good agreement with the experimental results. The very low solubility of the Ti solid solution in the Ti-S system, as reported by Murray, agreed well with our calculated results. A binodal phase decomposition of the liquid phase was expected in the S-rich region. The Gibbs energy curve of (Fe,Ti)S between FeS and TiS was found to be convex downward. This is characteristic of an isomorphic solid solution, attributed to the attractive interaction between Fe and Ti in (Fe,Ti)S. The vertical phase diagram between FeS and TiS, obtained using the thermodynamic database, was in good agreement with the experimental results of Mitsui et al. The solubility products of (Fe,Ti)S have been experimentally estimated previously. The calculated solubility product agreed with the experimental value of TiS.     

Assessment of the atomic mobility in fcc Al–Cu–Mg alloys

Various experimentally measured diffusivities of fcc Al–Mg, Cu–Mg and Al–Cu–Mg alloys available in the literature are critically reviewed in the present work. The first-principles calculations coupled with a semi-empirical correlation is employed to derive the temperature dependence of impurity diffusivity for Mg in fcc Cu. Atomic mobilities for the above fcc alloys are then evaluated as a function of temperature and composition by means of DICTRA (DIffusion Controlled TRAnsformation) software. Comprehensive comparisons between calculated and measured diffusivities show that most of the experimental data can be well reproduced by the presently obtained atomic mobilities. The concentration profiles and diffusion paths are predicted with the mobility parameters in a series of binary and ternary diffusion couples. A good agreement is obtained between experiment and simulation.     

Experimental determination of phase equilibria in the Y–Co–Ti system through diffusion couples and equilibrium alloys

Two isothermal sections of the Y–Co–Ti system at 600 °C and 800 °C were constructed for the first time using the diffusion couple technique and the equilibrium alloy method in combination with scanning electron microscopy (SEM), energy dispersive spectroscopy (EDS), electron probe microanalysis (EPMA), and X-ray diffraction (XRD). The stable ternary intermetallic compound YCo_12-xTi_x was detected and was confirmed to have a ThMn₁₂-type structure. The composition range in this ternary compound was measured to be 8.3–18.2 at.% at 600 °C and 8.9–19.1 at.% at 800 °C, resulting in the stable formation of YCo_12-xTi_x with x = 1.1–2.4 at 600 °C and x = 1.2–2.5 at 800 °C. The experimental results measured by EDS and EPMA demonstrate that the maximum solubilities of Ti in YCo₂, YCo₃, Y₂Co₇ and Y₂Co₁₇ compounds at 600 °C are 3.3, 5.6, 5.7 and 6.6 at.%, respectively, while the maximum solubilities of Y in Co₃Ti, Co₂Ti(h), Co₂Ti(c) and CoTi compounds are 2.7, 2.1, 2.6, 3.8 and 1.1 at.%. Meanwhile, the maximum solubilities of Ti in YCo₃, Y₂Co₇, YCo₅ and Y₂Co₁₇ compounds at 800 °C were determined to be 5.4, 3.2, 2.5 and 5.4 at.%, respectively, while the maximum solubilities of Y in Co₂Ti(c), Co₂Ti(h) and Co₃Ti compounds were measured to be 2.5, 2.1 and 3.8 at.%. The phase equilibria of the Y–Co–Ti system obtained in this work would provide the experimental information for phase stability of YCo_12-xTi_x compound and then explore the design of Y–Co–Ti based magnetic alloys with good magnetic properties.