Thermodynamic Calculations Research Articles

The Joint Use of a Phase Heat Accumulator and a Compressor Heat Pump

This article presents an example of the joint use of a compressor heat pump that uses propane as a natural, ecological thermodynamic medium and a phase heat accumulator that uses paraffin as a medium. Special attention has been paid to the solidification process of the phase change material, and a simple theoretical model of the solidification of this material has been proposed. Thermodynamic balance calculations were carried out for the compressor heat pump and the phase heat accumulator. This paper presents a theoretical analysis of two examples of heating using a compressor heat pump, implementing the Linde cycle for the refrigerant R290 (propane): high-temperature heating at a temperature of 80 °C and low-temperature (surface) heating at a temperature of 60 °C, with the same unit heat output of 0.376 kW taken from the lower-temperature heat source of each evaporator. This heat is generated by the solidification of the PCM. The compressor power is 77 W in the first case and 40 W in the second. The energy efficiency coefficients of the compressor heat pump for the proposed combination of a phase heat accumulator and compressor heat pump are 5.98 and 10.40. The joint use of a heat accumulator and a heat pump presented in this paper can be used in applications for the heating of domestic water or water for space heating.

Atomic structure of different surface terminations of polycrystalline ZnPd

The intermetallic compound ZnPd has been found to have desirable characteristics as a catalyst for the steam reforming of methanol. The understanding of the surface structure of ZnPd is important to optimize its catalytic behavior. However, due to the lack of bulk single-crystal samples and the complexity of characterizing surface properties in the available polycrystalline samples using common experimental techniques, all previous surface science studies of this compound have been performed on surface alloy samples formed through thin-film deposition. In this study, we present findings on the chemical and atomic structure of the surfaces of bulk polycrystalline ZnPd studied by a variety of complementary experimental techniques, including scanning tunneling microscopy (STM), x-ray photoelectron spectroscopy (XPS), low energy electron microscopy (LEEM), photoemission electron microscopy (PEEM), and microspot low-energy electron diffraction (μ-LEED). These experimental techniques, combined with density functional theory (DFT)-based thermodynamic calculations of surface free energy and detachment kinetics at the step edges, confirm that surfaces terminated by atomic layers composed of both Zn and Pd atoms are more stable than those terminated by only Zn or Pd layers. DFT calculations also demonstrate that the primary contribution to the tunneling current arises from Pd atoms, in agreement with the STM results. The formation of intermetallics at surfaces may contribute to the superior catalyst properties of ZnPd over Zn or Pd elemental counterparts. Published by the American Physical Society 2024

Transient Liquid Phase Bonding of ZGH451 Superalloy Fabricated by Directed Energy Deposition

ZGH451, a directionally solidified Ni‐based superalloy designed for additive manufacturing, has garnered significant attention in the realm of next‐generation turbine blades. Welding the ZGH451 superalloy is crucial for promoting its practical application. In this study, transient liquid phase (TLP) bonding is applied to weld ZGH451 superalloy produced through directed energy deposition. A Ni‐based interlayer alloy powder is developed and prepared via thermodynamic calculation, with the interlayer subsequently characterized using differential thermal analysis. TLP bonding is conducted at 1200 °C for 4 h. The influence of the preset gap on the joint microstructure and mechanical properties is examined. The microstructure of the TLP bonding joints comprises athermally solidified zones (ASZ), isothermally solidified zones, and diffusion‐affected zones. The ASZ width significantly increases with the growing preset gap. A preset gap not exceeding 100 μm enables complete isothermal solidification of the joints. Particularly, joints with a preset gap ranging from 0 to 30 μm demonstrate optimal reliability, exhibiting a tensile strength of up to 1375 MPa at room temperature, which is 12% higher than the room temperature strength of the base metal (BM), and a tensile strength of 983 MPa at 760 °C, surpassing 86% of the BM's strength at the same temperature.

Cu–Cu joint with great strength using In/Sn–58Bi hybrid soldering at low temperature (90 °C)

This study investigates Cu single-sided solder joints using hybrid soldering (In + Sn58Bi) at reflow temperatures ranging from 80 to 130 °C. The wetting angles of 27° at 90 °C and 22° at 130 °C demonstrated good wettability. The hybrid solders were composed of γ-In(Sn, Bi) and Bi(In, Sn)2 phases, forming Cu6(In, Sn)5 interfacial intermetallic compounds (IMCs). Thermodynamic calculations proved that the hybrid soldering possessed a low liquid temperature of 86.8 ° C, making it suitable for low-temperature applications. The hybrid solders demonstrated notable mechanical performance, with microhardness values exceeding 10 HV—higher than Sn–52In solder (6 HV). Sandwich hybrid-solder joints, reflowed at 90 and 130 ° C, outperformed Sn–52In soldering strength (30.1 and 35.5 MPa) by over 135% and 175%. Additionally, the hybrid solder contains only 41.9 wt% In, lower than Sn–52In, reducing material costs. This study reveals the hybrid solder system offers a promising low-cost and good-strength solution for low-temperature soldering applications.

In-situ preheating: Novel insights into thermal history and microstructure of directed energy deposition-arc of hot-work tool steels

Directed Energy Deposition-Arc (DED-Arc/M) represents a promising approach to the production of complex and medium-sized parts, eliminating the need for specific tooling and the minimization of resource use. However, the inherent thermal conditions of DED-Arc/M, characterized by high cooling rates and successive reheating cycles, result in microstructures distinctly different from those observed in traditional cast materials. Nevertheless, the influence of thermal history on DED-Arc/M processed hot-work tool steels remains an insufficiently addressed topic in previous studies. Therefore, this work systematically investigates the effects of heat input and accumulation through assessing the thermal history and resulting microstructural changes during DED-Arc/M processing of the hot-work tool steel AISI H13 (X40CrMoV5-1). Accordingly, layer-wise heat input results in heat accumulation, leading to high interpass temperatures, significantly impacting the solidification and, thus, the microsegregation as well as the overall chemical homogeneity. By employing an innovative statistical approach that incorporates quantitative EDS data, the distribution of chemical elements was investigated. Furthermore, a novel computational procedure through the utilization of empirical and thermodynamic calculations was used to identify microstructural effects on the thermodynamic stability of retained austenite. This research offers vital insights into the microstructural dynamics of tool steels processed through DED-Arc/M, underlining the pivotal role of precise thermal management in tailoring material microstructures and, consequently, influencing the properties for unlocking the full potential of additive manufacturing for industrial applications.

Tailoring the coefficient of thermal expansion in a functionally graded material: Al alloyed with Ti-6Al-4V using additive manufacturing

Functionally graded materials enable the spatial tailoring of properties through controlling compositions and phases that appear as a function of position within a component. The present study investigates the ability to reduce the coefficient of thermal expansion (CTE) of an aluminum alloy, Al 2219, through additions of Ti-6Al-4V. Thermodynamic simulations were used for phase predictions, and homogenization methods were used for CTE predictions of the bulk CTE of samples spanning compositions between 100 wt% Al 2219 and 70 wt% Al 2219 (balance Ti-6Al-4V) in 10 wt% increments. The samples were fabricated using directed energy deposition (DED) additive manufacturing (AM). Al2Cu and fcc phases were experimentally identified in all samples, and aluminides were shown to form in the samples containing Ti-6Al-4V. Thermomechanical analysis was used to measure the CTE of the samples, which agreed with the predicted CTE values from homogenization methods. The present study demonstrates the ability to tailor the CTEs of samples through compositional modification, thermodynamic calculations, and homogenization methods for property predictions.

Study on the mechanism of vacuum carbothermal reduction of Ca3(PO4)2 enhanced by SiO2

Vacuum carbothermal reduction mechanism of Ca3(PO4)2 with addition SiO2 was studied by combining FactSage 8.1 thermodynamic theoretical calculations with experiments. The theoretical calculations showed that adding SiO2 effectively reduced the initial reaction temperature. The experimental results showed that the addition of SiO2 significantly improved weight loss and volatilization rates of phosphorus. Ca2SiO4 and CaSiO3 were generated during the reaction. When the SiO2/CaO ratio was 1.25 at 1300 °C, the reduction effect of Ca3(PO4)2 and the volatilization rate of phosphorus was optimal, with a volatilization rate of 91.98 %. Excessive SiO2 led to insufficient contact between the reactants and reducing agent C, thereby hindering the reaction. Simultaneously, a large amount of liquid phase was produced, which deteriorated the kinetic conditions of gas diffusion and affected the reaction. In the reduction process, Ca3(PO4)2 reacted with reducing agent C to generate CaO, then reacted with external SiO2 to generate low melting point CaSiO3, which wrapped the unreacted core. With an increase in the low melting point CaSiO3, the mass transfer in the reaction changed from diffusion mass transfer to flow mass transfer, which promoted the inward diffusion of reducing agent C to contact the unreacted core until the reduction reaction was completed.

Proanthocyanidin Regulates NETosis and Inhibits the Growth and Proliferation of Liver Cancer Cells - In Vivo, In Vitro and In Silico Investigation.

Liver cancer ranks third in global cancer-related mortality, with about 700,000 deaths recorded yearly, making it one of the most common cancers worldwide. Even though prognoses differ according to the severity of the diseases, many patients now exhibit an increased life cycle since the implementation of chemotherapy. In the current study, we investigated the effect of proanthocyanidin ‒a polyphenol molecule found in many plants‒ on the proliferation and invasion of liver cancer cells. In particular, we determined the effect of proanthocyanidin on the serum levels of four strategic liver cancer target, TNFα, IL-6, cfDNA, and IL-1β. Further molecular insight on the inhibitory mechanism of proanthocyanidin against TNFα, IL-6, and IL-1β was obtained via molecular docking, molecular dynamics simulations and binding free energy calculations. Results showed that proanthocyanidin inhibited the growth of HepG2 and HEP3B cells, and effectively reduced clonogenic survival and invasion potential when compared to control cells. Proanthocyanidin was also found to suppress the expression of Bcl-2 (26 kDa) protein in HepG2 cells, while increasing the expression of Bax (21 kDa). Molecular dynamics (MD) and thermodynamic binding free energy calculations showed that proanthocyanidin maintained stable binding within the active site of target proteins across the entire 100 ns MD simulation period, and its binding affinity outscored respective control molecules.In conclusion, the multifaceted analysis showcased in this study demonstrated promising anti-cancer effect of proanthocyanidin on HepG2 and HEP3B cancer cells, highlighting its potential as a viable liver cancer therapeutic alternative.

Thermodynamic Calculations of the Main Characteristics of the Combustion Process of Pyrotechnic Nitrate-Metallized Mixtures with Additives of Organic and Inorganic Substances under External Thermal Influences

The aim of the article is to determine the dependencies of the combustion product temperatures of four-component mixtures, the content of high-temperature condensate, and unoxidized metal on the excess oxidizer coefficient, the number of additives, and external pressure using thermodynamic calculations. Modern methods of physicochemical analysis (such as cinephotography and microcinephotography methods, X-ray analysis methods, non-contact and contact temperature measurement methods), nonlinear thermal conductivity and thermal stability methods, as well as mathematical and experimental-statistical modeling, were employed to investigate the influence of elevated heating temperatures (up to 800 K) and external pressures (up to 107 Pa) on the ignition and combustion processes of pyrotechnic products. Standard pyrotechnic equipment was used to test pyrotechnic product samples under specified conditions. Calculations based on models were conducted in real-time and dialog mode on computer devices that meet modern requirements for the use of specialized software. The results of thermodynamic calculations are presented for the dependencies of combustion product temperatures of multicomponent pyrotechnic mixtures based on powders of metal fuels (magnesium, aluminium), nitrate oxidizer (sodium nitrate), additives of organic and inorganic substances (paraffin, sodium fluoride), and the content of high-temperature condensate and unoxidized metal depending on the excess oxidizer coefficient α = 0.1…4.0, the amount of paraffin additive εp = 0…0.2, sodium fluoride additive εf = 0…0.06, and external pressure P = 105…107 Pa. Based on the obtained results of thermodynamic calculations, statistical models in the form of regression dependencies of the specified combustion characteristics on their technological parameters and external conditions have been developed. These models enable the determination of fire hazardous properties of mixtures in real-time dialog and PC-based scenarios, considering premature initiation of products based on them under external thermal actions.

Investigation of high-temperature oxide-metal melts during induction melting in a cold crucible

The object of the study is high-temperature oxide-metal melts obtained in furnaces of induction melting in a cold crucible (IMCC). The results of pilot tests in IMCC furnaces at melt temperatures of more than 2200 оC in air, conducted to study the distribution of components between the oxide and metal phases of a two-phase melt with limited miscibility of components, are presented. The results of physicochemical studies of materials obtained by quenching crystallization of a high-temperature melt are presented, confirming the reduction of silicon and the oxidation of iron with the redistribution of these components between the oxide and metal phases. This experimental result contradicts the well-known Ellingham diagrams and thermodynamic calculations, but a similar effect is observed experimentally in the U–O–Fe system. Thus, the IMCC method allows for the inversion of redox processes in a number of oxide-metal systems, which can be used to obtain new materials and create technologies for high-temperature extraction of target components.

Effect of Temperature and Oxygen Concentration on Corrosion of J55 Steel in an O2/CO2 Environment

ABSTRACTThe corrosion product competition and transformation process of J55 under an O2/CO2 environment in the temperature range of 50–350°C and 0–1 MPa oxygen partial pressure range, respectively, were studied using electrochemical and surface analysis techniques as well as thermodynamic calculations to determine its corrosion rate change law and pitting corrosion phenomenon. This study demonstrates that the uniform corrosion rate of J55 with increasing temperature shows a trend of first increasing, then decreasing, and finally increasing. The transformation of its corrosion products, from FeCO3 into Fe3O4, is consistent with the altering corrosion rate law with increasing temperatures. J55 corrodes faster at 350°C as the O2 partial pressure increases. When the O2 partial pressure is low, the predominant kind of corrosion product that is obtained is FeCO3; when the O2 partial pressure exceeds 0.2 MPa, all corrosion products are transformed into iron oxides. As the oxygen partial pressure increases, J55's corrosion product film becomes increasingly less protective of the substrate, making the substance more vulnerable to corrosion reactions.

Tandem Methanolysis and Catalytic Transfer Hydrogenolysis of Polyethylene Terephthalate to p‐Xylene over Cu/ZnZrOx Catalysts

We demonstrate a novel approach of utilizing methanol (CH3OH) in a dual role for (1) the methanolysis of polyethylene terephthalate (PET) to form dimethyl terephthalate (DMT) at near‐quantitative yields (~97%) and (2) serving as an in‐situ H2 source for the catalytic transfer hydrogenolysis (CTH) of DMT to p‐xylene (PX, ~63% at 240 °C and 16 h) on a reducible ZnZrOx supported Cu catalyst (i.e., Cu/ZnZrOx). Pre‐ and post‐reaction surface and bulk characterization, along with density functional theory (DFT) computations, explicate the dual role of the metal‐support interface of Cu/ZnZrOx in activating both CH3OH and DMT and facilitating a lower free‐energy pathway for both CH3OH dehydrogenation and DMT hydrogenolysis, compared to Cu supported on a redox‐neutral SiO2 support. Loading studies and thermodynamic calculations showed that, under reaction conditions, CH3OH in the gas phase, rather than in the liquid phase, is critical for CTH of DMT. Interestingly, the Cu/ZnZrOx catalyst was also effective for the methanolysis and hydrogenolysis of C‐C bonds (compared to C‐O bonds for PET) of waste polycarbonate (PC), largely forming xylenol (~38%) and methyl isopropyl anisole (~42%) demonstrating the versatility of this approach toward valorizing a wide range of condensation polymers.

Tandem Methanolysis and Catalytic Transfer Hydrogenolysis of Polyethylene Terephthalate to p-Xylene over Cu/ZnZrOxCatalysts.

We demonstrate a novel approach of utilizing methanol (CH3OH) in a dual role for (1) the methanolysis of polyethylene terephthalate (PET) to form dimethyl terephthalate (DMT) at near-quantitative yields (~97%) and (2) serving as an in-situ H2 source for the catalytic transfer hydrogenolysis (CTH) of DMT to p-xylene (PX, ~63% at 240 °C and 16 h) on a reducible ZnZrOx supported Cu catalyst (i.e., Cu/ZnZrOx). Pre- and post-reaction surface and bulk characterization, along with density functional theory (DFT) computations, explicate the dual role of the metal-support interface of Cu/ZnZrOx in activating both CH3OH and DMT and facilitating a lower free-energy pathway for both CH3OH dehydrogenation and DMT hydrogenolysis, compared to Cu supported on a redox-neutral SiO2 support. Loading studies and thermodynamic calculations showed that, under reaction conditions, CH3OH in the gas phase, rather than in the liquid phase, is critical for CTH of DMT. Interestingly, the Cu/ZnZrOx catalyst was also effective for the methanolysis and hydrogenolysis of C-C bonds (compared to C-O bonds for PET) of waste polycarbonate (PC), largely forming xylenol (~38%) and methyl isopropyl anisole (~42%) demonstrating the versatility of this approach toward valorizing a wide range of condensation polymers.

Tailoring electronic structure and thermodynamic stability of (Al, In)-substituted GaAs: Ab-initio insights into bulk and (001) surfaces

Ab-initio calculations are conducted to investigate the structural properties, electronic structure, and thermodynamic stabilities of bulk and (001) surface systems of the GaAs semiconductor in its zinc-blende crystal phase. For the bulk case, we focus on the impact of substituting gallium atoms with M atoms (M = Al, In) at various concentrations (5.55 %, 11 %, and 22 %). We present the resulting structural parameters, along with the formation and substitutional energies associated with these substitutions. For surface systems, we explore indium (In) or aluminum (Al) substitutions at coverages of 0.25, 0.50, and 1.0 monolayers. This includes investigating the effects of substituting M atoms within the first atomic layer of the slabs. Ab-initio thermodynamic calculations reveal that high Al substitutions, in both bulk and surface, result in more favorable formation and surface energies. In contrast, In substitutions exhibit the opposite behavior, with increasing In content leading to less favorable energetics. Moreover, density of states analysis reveals that bulk systems maintained a semiconducting character, while all studied surface configurations exhibited a metallic electronic behavior. This study provides valuable insights into the influence of Al and In substitutions on the structural, electronic, and thermodynamic properties of GaAs, both in bulk and on the (001) surface.

Trace elements in thermal waters of the northern Tien Shan: distribution and fate

The article presents new data on the abundance and ways of soluted trace elements (Si, Fe, F, Al, Sr, Br, B, Mn, Ba, Ti, Li, Rb, Mo, As, U, Th, W, Sc, Y, REE, Hf) in thermomineral, surface and groundwaters of the northern Tien-Shan (Issyk-Kul intermountain depression). It is established that trace element composition of thermomineral waters is able to be a marker of hydrogeological settings of water formation and flow: waters of sedimentary rocks of the intermountain artesian basin are enriched with Sr, Ba, Mn, B, Mo and U, while waters of rock massifs contain increased concentrations of F, Rb, W and Sc. Thermodynamic calculations performed for certain trace elements using Visual-MINTEQ 3.1 and GWB 14 programmes allowed us to identify the water migration patterns of the surveyed water points. Calculation of water migration coefficient showed the dependence of microcomponent accumulation rate on the type of water-bearing strata and hydrogeological conditions of water formation.

Dense nine elemental high entropy diboride ceramics with unique high temperature mechanical and physical properties

Due to their huge composition space and superior performance characteristics, high entropy borides have garnered great interest in many fields, particularly where their high-temperature performances at high temperatures are critical. Herein, we first discovered that dense (Ti1/9Zr1/9Hf1/9Nb1/9Ta1/9V1/9Cr1/9Mo1/9W1/9)B2 (HEB9) ceramics prepared at 1850 °C showed an exceptionally low temperature coefficient of electrical resistivity (4.28 × 10−4 K−1), which is ∼38% of that of (Ti1/5Zr1/5Hf1/5Nb1/5Ta1/5)B2 (HEB5) and nearly an order of magnitude lower than those of previously reported ZrB2 and ZrB2-30 vol% SiC ceramics. Their mechanical, thermophysical properties at elevated temperatures were also investigated systematically. Although the thermal conductivity of HEB9 increased with elevated temperatures, it remained at a very low level (∼29 W/(m·K)) at 1273 K, nearly half that of HEB5. Interestingly, it is found that the thermal conduction of HEB9 and HEB5 was mainly contributed by electrons, suggeting their thermal conductivity could be roughly estimated from corresponding electrical conductivity values. Moreover, HEB9 exhibited a geometrically necessary dislocation density over 30 times greater than HEB5, likely contributing to its higher Vickers hardness and unique physical properties. Notably, the flexural strength of HEB9 at 1600 °C was even improved to 650.0 ± 86.3 MPa, compared to the value (559.7 ± 36.7 MPa) at room temperature without degradation, which was comparable to that of HEB5, although thermodynamic calculations indicated a lower melting point of HEB9 and grain boundary softening was occurred in HEB9 at higher temperatures. The excellent mechanical, electrical and thermophysical properties of HEB9 at elevated temperatures make it a competitive candidate for various high-temperature applications.

The atomic-level structure and stability of interfaces of Pt nanoparticles in alumina: An experimental and computational evaluation

The atomic-level structure of interfaces between Pt and a transition form of Al2O3 were studied using a combination of electron microscopy and first principles calculations. A model system of Pt nanoprecipitates in Al2O3 were formed in sapphire wafers via high-energy ion implantation of Pt followed by thermal annealing at 1000 °C in air. The Pt nanoparticles took the form of tetrahedra and truncated tetrahedra primarily bound by {111}Pt facets. The high prevalence of these facets motivated the development of density functional theory (DFT) based models of (111)Pt interfaces with six different chemical terminations of (2¯01) θ-alumina. The atomic-level structure of the Pt/Al2O3 interfaces was characterized with aberration-corrected scanning transmission electron microscopy (STEM) and the experimental images were compared to STEM image simulations of the DFT models. The model interface with Pt bonded to oxygen-terminated θ-Al2O3, with the Pt located on top of the O and with an underlying layer of octahedral Al, provided the best match to the experimental images. This interfacial termination is also the most stable for the thermal annealing conditions used based on thermodynamic calculations of the interfacial energy as a function of temperature and oxygen partial pressure. This experimentally verified model provides a basis for improving models of Pt/γ-alumina interfaces.

Liquid AlCoCrFeNi and AlCoCrFeNiX (X = Mo, Ta) high-entropy alloys on graphite: Wetting, reactivity and CALPHAD modelling

Wettability and interfacial reactivity with graphite of three equimolar High-Entropy Alloys (HEAs), namely AlCoCrFeNi (HEA-base), AlCoCrFeNiMo (HEA-Mo) and AlCoCrFeNiTa (HEA-Ta), were investigated for the first time, aiming to support industrial sectors involving liquid-phase processing routes. Isothermal high-temperature wettability tests were performed at 1400 °C for HEA-base and HEA-Mo, and at 1580 °C for HEA-Ta. The samples were then analysed by SEM-EDS. Based on the in-house-built GHEA thermodynamic database, CALPHAD calculations were used to simulate and discuss liquid-solid interactions occurring at high temperatures as well as transformations taking place in the samples during cooling. HEA-base wetted the graphite well after 5 min and the wetting behaviour significantly improved for HEA-Mo after the same contact time. HEA-Ta, after initial melting and wetting stage, solidified due to high-melting phases formation. All the graphite/HEA samples formed refractory carbides. For HEA-base and HEA-Mo, such carbides were found homogeneously dispersed in the whole drop. In HEA-Ta, TaC formed a compact layer separating two liquids of different compositions, with only one of these being in contact with the graphite substrate. The here proposed combination of experiments and thermodynamic calculations allowed to understand and discuss both high-temperature reactivity and evolution of the systems over cooling. Overall, a remarkable agreement between equilibrium calculations and experimental findings was observed for these complex dynamic systems.

Crystallization behavior of BOF slag during the cooling process towards leaching for CO2 sequestration

This work addresses the crystallization behavior and microstructure feature of the molten basic oxygen furnace (BOF) slag during a slow cooling process. The aim is to provide a reference for the modification of BOF slag for subsequent leaching of Ca as part of CO2 sequestration. Integrated analysis of XRD, SEM-EDS, and thermodynamic calculations suggest a crystallization behavior of BOF slag during the cooling process. RO phases ((Mg, Fe, Mn) O) was the equilibrium phase at a high temperature of around 1600 °C, followed at lower temperatures by the formation of Ca3SiO5 (C3S) and α-Ca2SiO4 (α-C2S). The Ca2Fe2O5 (C2F) phase forms during the latter stages of melt solidification. On the basis of the combined analysis of the leaching test results and crystallographic analysis, a future direction of modification of BOF slag is suggested that enriches Ca into the C2S and hinders the formation of C2F. However, inhibiting the generation of C2F by adjusting the cooling process alone is difficult since its crystallization rate is fast. The phase of C2F was observed in XRD and SEM even if the BOF slag was quenched from 1600 °C. Furthermore, the chemical characterization and morphological evolution of the crystalline phase of molten BOF slag during the slow cooling process was observed.

Precipitation prediction and strengthening investigation of the non-equimolar TiVNbMoCr high entropy alloys

This study designed a series of TiVNbMoCr alloys under the VEC constraint. Based on the thermodynamic calculation, the precipitation behavior was predicted, and the precipitation strengthening was experimentally investigated and discussed. The results showed that below 600°C, the designed alloys with VEC from 4.30 to 4.60 are metastable at a single β phase state. With low VEC, the HCP-structured α phase precipitates from the BCC-structured β phase with a coherent interface between them. With high VEC, TiCr2 (C15-Laves phase) precipitates from the β phase companying with the α phase. The prediction results are well consistent with the experimental results. Aged at 400°C for 60h, the alloys with VEC of 4.30 and 4.35 contained large volume fraction of the large-sized α phase, playing a great role in strengthening. The alloys with VEC of 4.55 and 4.60 exhibited small-sized precipitation particles acting in strengthening in terms of the Orowan mechanism, and the yield strength depends mainly on the volume fraction and size of precipitation particles, as well as the intrinsic strength of the β matrix that can be predicted by the Varvenne model based on the MD calculation. To some extent, the intrinsic ductility of the β matrix determines the tensile plasticity of the alloys with high VEC. Although favoring for strengthening, more TiCr2 precipitates are not conducive to tensile plasticity.