ARTICLE | doi:10.20944/preprints202106.0628.v1
Subject: Materials Science, Biomaterials Keywords: Titanium-Aluminum-Niobium; Phase Diagram; Vertical Section; Equilibrium Relation; CALPHAD
Online: 25 June 2021 (16:02:10 CEST)
The 8Nb isopleth section of a Ti-Al-Nb system is experimentally determined based on thermal analysis and thermodynamic calculation methods to obtain the phase transformation and equilibrium relations required for material design and fabrication. The phase transus and relations for the 8Nb-TiAl system show some deviations from the calculated thermodynamic results. The ordered βo phase transforms from the disordered β/α phases at 1200–1400 °C over a large Al concentration range, and this transformation is considered to be an intermediate type between the first- and second-order phase transitions. Moreover, the βo phases are retained at the ambient temperature in the 8Nb-TiAl microstructures. The ωo phase transforms from the highly ordered βo phase, rather than from α2 or βo with low degree of atom ordering B2 (LOB2) structure, with Al concentration of 32–43 at.% at approximately 850 °C. From the experimental detection, the transition of the ωo phase from the βo phase is considered to be a further ordering process.
ARTICLE | doi:10.20944/preprints202008.0247.v1
Subject: Materials Science, General Materials Science Keywords: Ga-In; thermal conductivity; CALPHAD; comparative cut bar method; thermal interface material
Online: 11 August 2020 (03:12:07 CEST)
Thermal interface material (TIM) that can exist as liquid at the service temperature enables efficient heat transfer across two adjacent surfaces in electronic applications. In this work, the thermal conductivities of different phase regions in the Ga-In system at various compositions and temperatures are measured for the first time. A modified comparative cut bar technique is used for the measurement of the thermal conductivities of InxGa1-x (x=0, 0.1, 0.214, 0.3, and 0.9) alloys at 40, 60, 80, and 100oC that are the temperatures commonly encountered in consumer electronics. The thermal conductivity values for the liquid and semi-liquid (liquid+β) Ga-In alloys are higher than the TIM currently used in consumer electronics. These measured quantities, along with the available experimental data from the literature, served as input for the thermal conductivity parameter optimization using the CALPHAD (CALculation of PHase Diagram) method for the pure elements, solution phase, and two-phase region. A set of self-consistent parameters for the description of the thermal conductivity of the Ga-In system is obtained. There is good agreement between the measured and calculated thermal conductivity values for all the phases. Hence, it can be envisaged that liquid/semi-liquid Ga-In alloys can be considered as a potential TIM in consumer electronics due to its high thermal conductivity.
ARTICLE | doi:10.20944/preprints202201.0370.v1
Subject: Materials Science, Metallurgy Keywords: functionally graded alloy; directed energy deposition; solidification cracking susceptibility; ICME; CALPHAD; high entropy.
Online: 25 January 2022 (08:52:17 CET)
Solidification cracking is a major obstacle when joining dissimilar alloys using additive manufacturing. In this work, location-specific solidification cracking susceptibility has been investigated using an integrated computational materials engineering (ICME) approach for a graded alloy formed by mixing P91 steel and Inconel 740H superalloy. An alloy derived from a mixture of 26 wt.% P91 steel and 74 wt.% Inconel 740H, with high configurational and total entropy, was fabricated using wire-arc additive manufacturing. Microstructure characterization revealed intergranular solidification cracks, which increased in length along with the build height. With inputs from experiments, such as secondary dendrite arm spacing, the DICTRA (diffusion-controlled transformations) module within the Thermo-Calc software was used to model location-specific solidification cracking susceptibility. The top region, with the highest cooling rate, has the highest solidification cracking susceptibility and is in good agreement with the experimentally observed crack length. From Scheil simulations, it was deduced that pronounced segregation of Nb and Cu within the cracks increased the solidification range by suppressing the solidus temperature. The overall solidification cracking susceptibility and freezing range was highest for the 26 wt.% P91 alloy amongst the mixed compositions between P91 steel and 740H superalloy, proving that solidification characteristics play a major role in alloy design for additive manufacturing.
ARTICLE | doi:10.20944/preprints202103.0295.v1
Subject: Materials Science, Biomaterials Keywords: additive manufacturing; rapid solidification; microstructural evolution; non-equilibrium; quasi-equilibrium; multi-phase field method; CALPHAD database; nickel alloy
Online: 11 March 2021 (07:40:42 CET)
Solidification microstructure is formed under high cooling rates and temperature gradients in powder-based additive manufacturing. In this study, a non-equilibrium multi-phase field method (MPFM), which was based on a finite interface dissipation model proposed by Steinbach et. al., coupled with a CALPHAD database was developed for a multicomponent Ni alloy. A qua-si-equilibrium MPFM was also developed for comparison. Two-dimensional equiaxed micro-structural evolution for the Ni (Bal.)–Al–Co–Cr–Mo–Ta–Ti–W–C alloy was performed at various cooling rates. The temperature–γ fraction profiles obtained under 10^5 K/s using non- and qua-si-equilibrium MPFMs were in good agreement with each other. Over 10^6 K/s, the differences between non- and quasi-equilibrium methods grew as the cooling rate increased. The non-equilibrium solidification was strengthened over a cooling rate of 10^6 K/s. Colum-nar-solidification microstructural evolution was performed under cooling rates from 5×10^5 K/s to 1×10^7 K/s at various temperature gradient values under the constant interface velocity (0.1 m/s). The results showed that as the cooling rate increased, the cell space decreased in both methods, and the non-equilibrium MPFM agreed well with experimental measurements. Our results show that the non-equilibrium MPFM can simulate solidification microstructure in powder bed fusion additive manufacturing.
ARTICLE | doi:10.20944/preprints202106.0110.v1
Subject: Materials Science, Biomaterials Keywords: Thermodynamic modeling; CALPHAD; molten salt; molten salt reactor; thermodynamic database; modified quasichemical model; fluoride salt; chloride salt; salt system
Online: 3 June 2021 (11:50:13 CEST)
olten salt reactors (MSRs) utilize salts as coolant or as the fuel and coolant together with fissile isotopes dissolved in the salt. It is necessary to therefore understand the behavior of the salts to effectively design, operate, and regulate such reactors, and thus there is a need for thermodynamic models for the salt systems. Molten salts, however, are difficult to represent as they exhibit short range order that is dependent on both composition and temperature. A widely useful approach is the modified quasichemical model in the quadruplet approximation that provides for consideration of first and second nearest neighbor coordination and interactions. Its use in the CALPHAD ap-proach to system modeling requires fitting parameters using standard thermodynamic data such as phase equilibria, heat capacity, and others. Shortcoming of the model is its inability to directly vary coordination numbers with composition or temperature. Another issue is the difficulty in fitting model parameters using regression methods without already having very good initial values. The proposed paper will discuss these issues and note some practical methods for the effective genera-tion of useful models.