Thermochemical Calculations Research Articles

Performance of Minnesota Functionals on Vibrational Frequency

ABSTRACTMolecular geometry and harmonic frequency calculations are essential in thermochemical computations, with density functional theory (DFT) being widely employed for vibrational frequency predictions due to its efficiency and accuracy. In this study, we assessed the precision of 28 Minnesota based functionals with three different basis sets using the VIBFREQ1295 dataset. Scaling factors are necessary for predicting fundamental frequencies, global scaling factors were fitted by using F38/10 and VIBFREQ1295 datasets. The superior performing functionals were then fitted based on vibrational frequency ranges to obtain frequency‐range‐specific scaling factors. We observed consistent outlier across various model chemistries in vibrational frequency predictions, with alternative scaling factors showing minimal impact on reducing outlier occurrences. Besides, large basis sets are not indispensably required for fundamental frequency predictions. M06‐L, revM06‐L, SOGGA11‐X, PW6B95‐D3(BJ), CF22D, and M06‐2X consistently exhibit excellent performance across the three basis sets. When using frequency‐range‐specific scaling factors, the root mean squard errors (RMSEs) and median absolute errors (MedAEs) of almost all the selected functionals were reduced. PW6B95‐D3(BJ), CF22D, and MN12‐SX exhibited the lowest RMSEs. Comparisons were also done for different data classifications; the dataset was classified by the elements of the molecules, vibrational frequency intervals, and vibrational modes.

Value Extraction from Ferrochrome Slag: A Thermochemical Equilibrium Calculation and Experimental Approach

The valorization of slag from the production of high-carbon ferrochrome is a challenge for ferrochrome producers. The recycling of high-carbon ferrochrome slag was explored through the smelting route to recover Fe–Si–Al–Cr alloys and reengineer the residual slag for alumina-enriched refractory material. In this research, the focus was to reduce the SiO2% and enrichment of Al2O3% in the final slag and recover the metallic value in the form of a complex alloy containing Fe, Si, Cr and Al. The manuscript consists of a thermochemical simulation of the smelting of FeCr slag followed by smelting experiments to optimize the process parameters such as temperature and the addition of coke, cast iron and alumina. An experimental investigation revealed that the maximum recovery of Si (57.4% recovery), Al in the alloy (20.56% recovery) and Al2O3 (85.78% recovery) in the slag was achieved at a charge mix consisting of 1000 g of FeCr slag, 300 g of alumina, 200 g of cast iron and 300 g of coke. The present study also demonstrated the usefulness of prior thermochemical calculations for smelting metallurgical wastes such as slag from high-carbon ferrochrome production for value creation and reutilization purposes.

Application of Explosive Equivalency Approach in Blast-Induced Seismic Effect Prediction Using EXPLO5 Thermochemical Code

Blasting is a key process that plays a significant role in various industries, including mining and construction. To measure the effectiveness and potential impact of a blast generated by different explosives, industry professionals use a widely accepted parameter known as TNT (trinitrotoluene) equivalent. This manuscript provides an overview of the approach based on the application of the explosive equivalency principle in the prediction of the seismic effects caused by the detonation of different explosives. The explosive equivalents of studied explosives are derived from the results of thermochemical calculations using the EXPLO5 code and compared to field tests. The results have demonstrated that the equivalency approach can potentially be a useful tool in the assessment of blast-induced seismic effects.

"Mn3AlN" is Really Mn4N.

We investigate the synthesis of antiperovskite "Mn3AlN" using the published synthesis procedure, as well as several new reaction pathways. In each case, only a combination of antiperovskite Mn4N and Mn5Al8 or precursors is obtained. The identity of the obtained antiperovskite phase is unambiguously determined to be Mn4N via synchrotron powder X-ray diffraction (SPXRD), X-ray absorption spectroscopy (XAS), and magnetometry. The experimental results are further supported by thermochemical calculations informed by density functional theory (DFT), which find Mn3AlN to be metastable versus decomposition into Mn and AlN. The DFT-based calculations also predict an antiferromagnetic ground state for Mn3AlN. This directly contradicts the previously reported ferromagnetic behavior of "Mn3AlN". Instead, the observed magnetic behavior is consistent with ferrimagnetic Mn4N. We examine the data in the original publication and conclude that the compound reported to be Mn3AlN is in fact Mn4N.

Facile synthesis of carboxymethyl cellulose from Indonesia's coconut fiber cellulose for bioplastics applications

AbstractCoconut fibers contain many lignocellulosic components; therefore, they have the potential to be used as cellulose‐based materials. This study aims to synthesize carboxymethyl cellulose (CMC) for bioplastic applications from coconut fiber cellulose obtained from South Tangerang, Indonesia. The isolation of cellulose was conducted in two key stages: alkaline treatment using a delignification reactor and bleaching with hydrogen peroxide (H2O2). The facile synthesis of CMC involved two important steps: alkaline treatment and carboxymethylation of isolated cellulose. The yield of cellulose isolated from coconut fiber was 16.39% for biomass and 64.84% for delignification products. The cellulose produced exhibited a crystallinity index (C.I.) of 89%. The yield of CMC was 14.67%, with a C.I. was 56.66%. The CMC obtained was categorized as having a medium molecular weight of 249,048 Da with a polymerization degree of 1046. Cellulose starts to decompose at a temperature interval of 292.05–381.45°C, whereas CMC decomposes at a lower temperature interval of 245.42–299.73°C. Thermochemical calculations were conducted by using the density functional theory (DFT), confirming a spontaneous reaction with a Gibbs free energy of −5.25 kJ mol−1. Bioplastics were fabricated in two stages: blending with carboxymethyl chitosan (CMChi) and plasticizing with glycerol. The addition of CMCh increased the C.I. and tensile strength, while the addition of glycerol to CMC/CMChi (80/20) blend‐based bioplastic reduced the C.I. and tensile strength, but enhanced the relative contact angle.Highlights Cellulose was isolated from coconut fibers through a two‐stage process involving delignification and bleaching; Carboxymethyl cellulose was synthesized by reacting the cellulose of coconut fibers with monochloroacetic acid in isopropanol with NaOH as the catayst; The optimum condition for achieving the highest elongation at break among the blending compositions was found in the CMC/CMChi (80/20) blend bioplastic; Adding up to 30 wt% glycerol decreased the tensile strength and increased the elongation at break; The addition of glycerol enhanced the hydrophobic properties of CMC/CMCh blend‐based bioplastics.

Nano-Strand Formation via Gas Phase Reactions from Al-Co-Fe Reacted with CaF2-SiO2-Al2O3-MgO Flux at 1350 °C: SEM Study and Thermochemistry Calculations

The submerged arc welding (SAW) process is operated at high temperatures, up to 2500 °C, in the arc cavity formed by molten oxy-fluoride flux (slag). These high arc cavity temperatures and the complex interaction of gas–slag–metal reactions in a small space below the arc render the study of specific chemical interactions difficult. The importance of gas phase reactions in the arc cavity of the SAW process is well established. A low-temperature (1350 °C) experimental method was applied to simulate and study the vaporisation and re-condensation behaviour of the gas species emanating from oxy-fluoride flux. Energy dispersive X-ray spectroscopy (EDX) analyses and reaction thermochemistry calculations were combined to explain the role of Al as a de-oxidiser element in gas phase chemistry and, consequently, in nano-strand formation reactions. EDX element maps showed that the nano-strands contain elemental Ti only, and the nano-strand end-caps contain Co-Mn-Fe fluoride. This indicates a sequence of condensation reactions, as Ti in the gas phase is re-condensed first to form the nano-strands and the end-caps formed from subsequent re-condensation of Co-Mn-Fe fluorides. The nano-strand diameters are approximately 120 nm to 360 nm. The end-cap diameter typically matches the nano-strand diameter. Thermochemical calculations in terms of simple reactions confirm the likely formation of the nanofeatures from the gas phase species due to the Al displacement of metals from their metal fluoride gas species according to the reaction: yAl + xMFy ↔ xM + yAlFx. The gas–slag–metal equilibrium model shows that TiO2 in the flux is transformed into TiF3 gas. Formation of Ti nano-strands is possible via displacement of Ti from TiF3 by Al to form Al-fluoride gas.

Exploring the Nature of Chemical Bonding between Noble Gases and Hypercoordinate Group 13 Compounds: Beyond Boron.

In this article, we systematically study the stability and chemical bond nature of EH4Ng+ compounds (E = Al-Tl; Ng = He-Rn) at the CCSD(T) and ωB97XD levels of theory. Thermochemical calculations obtained by exploring different dissociation pathways show that these compounds could be stable at low temperatures. In addition, studied compounds have a strong E-Ng bond, which has been characterized using different methodologies such as quantum theory of atoms in molecules (QTAIM), natural bond orbital (NBO) theory, and natural energy decomposition analysis (NEDA). Results indicate that the nature of the chemical bond is predominantly covalent, especially in the case those including the heavier gases (Ar-Rn), occurring through a charge transfer from the noble gas to the group 13 element. However, the electrostatic contribution is also important in the stabilization of this bond. This study extends the universe of group 13 molecules containing noble gas bonds beyond boron and other elements from the second period.

Thermophysical Properties of FUNaK (NaF-KF-UF4) Eutectics.

General interest in the deployment of molten salt reactors (MSRs) is growing, while the available data on uranium-containing fuel salt candidates remains scarce. Thermophysical data are one of the key parameters for reactor design and understanding reactor operability. Hence, filling in the gap of the missing data is crucial to allow for the advancement of MSRs. This study provides novel data for two eutectic compositions within the NaF-KF-UF4 ternary system which serve as potential fuel candidates for MSRs. Experimental measurements include their melting point, density, fusion enthalpy, and vapor pressure. Additionally, their boiling point was extrapolated from the vapor pressure data, which were, at the same time, used to determine the enthalpy of vaporization. The obtained thermodynamic values were compared with available data from the literature but also with results from thermochemical equilibrium calculations using the JRCMSD database, finding a good correlation, which thus contributed to database validation. Preliminary thoughts on fluoride salt reactor operability based on the obtained results are discussed in this study.

Validation of the thermo-chemical approach to modelling of CO2 conversion in sub-atmospheric pressure microwave gas discharges

The CO 2→ CO + 12 O2 conversion experiment [D’Isa et al 2020 Plasma Sources Sci. Technol. 29 105009] has been compared with thermo-chemical calculations. The experiment is a 2.45 GHz plasma torch with a straight channel in the effluent. The 1.5D model of the CO2/CO/O2/O/C mixture without turbulent transport has been applied with plasma acting only as a prescribed heat source. The parameter range covered is the specific energy input (SEI) 0.3–5 eV/molecule at pressure p = 0.9 bar, and SEI = 0.6–2 eV/molecule at p = 0.5, 0.2 bar. The calculated conversion χ is always close to the experimental values. At the same time, the calculated temperatures T deviate significantly from the experiment, especially for p = 0.2 bar. The calculated T were also found to be sensitive with respect to the uncertain model parameters, but χ is not sensitive. The net conversion in the model is driven to a large extent by the radial diffusion of CO and O from the hot core towards the wall and steep radial temperature gradients. The main factor that reduces the energy efficiency is the re-oxidation of CO at the edge of the hot plasma region and downstream. The 1.5D approximation applied has the principle limitation that the impact of a realistic bulk flow field on the chemical process cannot be studied. Hence, the results must be considered preliminary and have to be confirmed with a more elaborate and accurate model of the vortex-stabilized flow inside the reactor.

STUDYING THE THERMOCHEMICAL CHARACTERISTICS OF SINTERING WITH ALKALI CONCENTRATE FROM WASTE COPPER TAILINGS

A long period of deposit development leads to a reduction in the volume of balance reserves of ores, while the volume of accumulation of waste (tailings) from mining and processing production increases. In connection with this, an urgent problem is the processing of waste tailings, which can serve as an additional source of commercial products of non-ferrous metals. The set objectives can be achieved by implementing comprehensive extraction of valuable components, reducing fuel, and energy costs at the stage of low-temperature sintering to produce white soot (grade BS-100). In order to determine the amount of heat of chemical reactions during sintering of rough copper concentrate with sodium hydroxide, thermochemical calculations were carried out. For the research, we used rough copper concentrate with a copper content of 4.40% and silver of 77.03 g/t. An equation has been obtained for calculating the heat of chemical reactions of rough concentrate sintering. According to this equation, the greatest contribution to the heat release is provided by the iron content (60%), three times less and equally (19%) - copper and silicon and about 0.2% is absorbed by aluminum. The thermal effect of sintering will be -920.45 kW·h/t of concentrate. From the heat balance of sintering it follows that with an alkali consumption of up to 200% of the mass of the concentrate. The heat of chemical reactions will be sufficient for the autogeneity of the process. Research has been carried out on sintering the concentrate with alkali in the temperature range of 250-500 °C and obtaining white soot from a productive leaching solution with the extraction of 60% silicon. White soot (mSiO2·nH2O) was isolated by two-stage carbonization of a silicate solution with carbon dioxide in a recirculation system with further washing of the precipitate with a solution of sulfuric acid. For citation: Karimova L.M., Kairalapov Ye.T., Makascheva G.K., Kharchenko Ye.M. Studying the thermochemical characteristics of sintering with alkali concentrate from waste copper tailings. ChemChemTech [Izv. Vyssh. Uchebn. Zaved. Khim. Khim. Tekhnol.]. 2024. V. 67. N 7. P. 72-79. DOI: 10.6060/ivkkt.20246707.7004.

Thermochemically driven crystal phase transfer via mechanical activation-assisted chlorination roasting toward the selective extraction of lithium from spodumene

With the rapid advancement and widespread application of lithium-ion batteries, the demand for lithium experiencing a precipitous surge. Hence, there is an increased emphasis on lithium extraction from spodumene deposits. However, the sustainable expansion of the lithium industry encounters challenges. Conventional processes suffer from drawbacks such as elevated transformation temperatures, high acid consumption, and challenges in leachate purification. In response to these challenges, this work proposes a selective and efficient lithium extraction process from α-spodumene through the combined approach of mechanical activation-assisted chlorination roasting and water leaching. Utilizing density functional theory (DFT) calculations to tailor chloride salts for the thermal treatment of spodumene, the combination of thermal behavior characterization and thermochemical calculations indicates the favorable propensity of CaCl2 and its hydrates for preferential reactions. Through the amalgamation of mechanical activation and chlorination roasting, the outcomes reveal that mechanical activation could reduce the phase transition temperature. Following a 3-hour activation period, a complete chlorination reaction is achievable at 900℃, yielding a lithium extraction efficiency of 91.34%. This endeavor holds the potential to furnish novel insights into the mechanism of selectively extracting chlorination roasting, thereby offering promising avenues for developing environmentally sound and selectively efficient technologies for lithium extraction from spodumene.

Eliminating Imaginary Vibrational Frequencies in Quantum-Chemical Cluster Models of Enzymatic Active Sites.

In constructing finite models of enzyme active sites for quantum-chemical calculations, atoms at the periphery of the model must be constrained to prevent unphysical rearrangements during geometry relaxation. A simple fixed-atom or "coordinate-lock" approach is commonly employed but leads to undesirable artifacts in the form of small imaginary frequencies. These preclude evaluation of finite-temperature free-energy corrections, limiting thermochemical calculations to enthalpies only. Full-dimensional vibrational frequency calculations are possible by replacing the fixed-atom constraints with harmonic confining potentials. Here, we compare that approach to an alternative strategy in which fixed-atom contributions to the Hessian are simply omitted. While the latter strategy does eliminate imaginary frequencies, it tends to underestimate both the zero-point energy and the vibrational entropy while introducing artificial rigidity. Harmonic confining potentials eliminate imaginary frequencies and provide a flexible means to construct active-site models that can be used in unconstrained geometry relaxations, affording better convergence of reaction energies and barrier heights with respect to the model size, as compared to models with fixed-atom constraints.

Quantum Chemistry and Pharmacy: Diagnostic Check of the Thermochemistry of Ibuprofen.

The thermodynamic data on ibuprofen available in the literature shows that the disarray of experimental results is unacceptable for this very important drug. The data on ibuprofens available in the literature were collected, combined with our complementary experimental results and evaluated. The enthalpies of combustion and formation of the crystalline RS-(±)- and S-(+)-ibuprofens were measured using high-precision combustion calorimetry. The temperature dependence of the vapour pressure of S-(+)-ibuprofen was measured using the transpiration method and the enthalpy of vaporization was derived from this measurement. The enthalpies of fusion of both compounds were measured using DSC. The G4 calculations have been carried out to determine the enthalpy of formation in the gaseous state of the most stable conformer. Thermochemical properties of the compounds studied were evaluated and tested for consistency with the "centerpiece approach". A set of reliable and consistent values of thermodynamic properties of ibuprofens at 298.15 K is recommended for thermochemical calculations of the pharmaceutical processes. The diagnostic protocol was developed to distinguish between the "sick" or "healthy" thermodynamic data. This diagnostic is also applicable to other drugs with a different structure than ibuprofen.

Low temperature vaporisation of Cr from fluoride flux reacted at 1350 °C with Al–Cr–Fe powder: Thermochemical analysis of gas phase reactions and nano-strand formation

The submerged arc welding (SAW) process is complex because multi-phase reactions occur simultaneously across a large temperature interval from 2500 °C in the arc cavity, down to the weld pool liquidus temperare at the slag-weld pool interface. This complexity hinders research on specific process metallurgy aspects, such as gas formation from the oxy-fluoride slag. The main objective of this work is to illustrate a low temperature experimental technique as an accurate reaction simulation experiment of SAW flux oxy-fluoride slag behaviour in terms of gas formation and metal powder assimilation reaction mechanisms as observed in the SAW process. The oxy-fluoride slag behaviour was confirmed by identification and analyses of nano-strand formation in the reacted slag formed from the reaction of welding flux with Al-Fe-Cr metal powders at 1350 °C. The observed nano-strand formation agrees with similar observations in SAW post-weld slags used to confirm of oxy-fluoride vaporisation and re-condensation. Element distribution from energy dispersive X-ray spectroscopy (EDS) maps and thermochemical calculations were used to gain insights into the reactions in nano-strand formation. The nano-strands contained chromium patches and spots of less than 1 μm in scale, confirming that added Cr metal powder assimilated via the gas phase. Cr-fluoride formed part of the oxy-fluoride slag and likely formed Cr-fluoride gas. Cr was recovered via re-condensation of Cr vapour formed from the reaction of Cr-fluoride with Al gas. This work presents an accurate low temperature simulation method of gas formation and metal powder assimilation reactions in oxy-fluoride slags as in the SAW process.

The effect of machine learning predicted anharmonic frequencies on thermodynamic properties of fluid hydrogen fluoride.

Anharmonic effects play a crucial role in determining thermochemical properties of liquids and gases. For such extended phases, the inclusion of anharmonicity in reliable electronic structure methods is computationally extremely demanding, and hence, anharmonic effects are often lacking in thermochemical calculations. In this study, we apply the quantum cluster equilibrium method to transfer density functional theory calculations at the cluster level to the macroscopic, liquid, and gaseous phase of hydrogen fluoride. This allows us to include anharmonicity, either via vibrational self-consistent field calculations for smaller clusters or using a regression model for larger clusters. We obtain the structural composition of the fluid phases in terms of the population of different clusters as well as isobaric heat capacities as an example for thermodynamic properties. We study the role of anharmonicities for these analyses and observe that, in particular, the dominating structural motifs are rather sensitive to the anharmonicity in vibrational frequencies. The regression model proves to be a promising way to get access to anharmonic features, and the extension to more sophisticated machine-learning models is promising.

Detonability of Ammonium Nitrate Mixtures with the Addition of Organic Materials

As an oxygen carrier and a strong oxidising agent, ammonium nitrate can create an explosive mixture when mixed with organic material. A typical example is the mixture of ammonium nitrate and fuel oil (ANFO), which is the most used explosive for civilian applications. In this work, we studied the detonability and detonation properties of mixtures of ammonium nitrate with recycled rubber and hay. The main goal of this study was to determine the optimal volume ratio of ammonium nitrate and organic materials in terms of achieving the best performance (working capacity). Using small experiments, it was determined that the maximum burst velocity for the ammonium nitrate/hay mixture is achieved at 8% hay by volume, while the maximum burst velocity for the ammonium nitrate/rubber mixture is achieved at 15% rubber by volume. A thermochemical calculation has shown that the maximum detonation heat is achieved at the zero oxygen balance at the volume ratios of 89.2/10.8 for AN/Rubber and 72.85/27.15 for AN/Hay.

Carbothermic Reduction of Copper Slag in the Presence of Borax

ABSTRACT The low temperature carbothermic reduction of copper slag with charcoal in the presence of borax followed by leaching with H2SO4 was investigated in this study. The copper slag sample was characterized using the XRD. Thermogravimetry was used to study the thermal degradation processes of copper slag. The standard Gibbs free energy at each reaction temperature was calculated using the HSC Chemistry® software. In the reduction experiments, the effects of charcoal and borax, as well as the reduction temperature and time, were investigated in order to identify the mechanism of enhanced reduction. The degree of metal dissolution was investigated in the leaching experiments in relation to leaching time and acid concentration. According to the results of the mineralogical analysis, the primary phases in the copper slag were fayalite, and magnetite. The HSC Chemistry results on equilibrium phase composition show that the carbothermic reduction of magnetite at various temperatures proceeded stepwise as Fe3O4 → FeO → Fe. Meanwhile, fayalite was first catalyzed at low temperature of 300°C before being reduced to metallic phase at 545oC. Thermochemical calculations, phase characterization and experimental results demonstrate that using borax in carbothermic reduction can accelerate phase transformation, lower the temperature of fayalite reduction, and improve the extraction of Co, Cu, and Fe at 850°C.

Nano-strand formation in CaF2-SiO2-Al2O3-MgO flux reacted at 1350 °C with Al-Ti-Fe powder: SEM analyses and gas reaction thermochemistry

Nano-strands form in fluoride-based slag during submerged arc welding (SAW) due to the re-condensation of gas species formed at high temperatures in the arc cavity. The SAW process is complex due to gas-slag-metal reactions occurring across several reaction zones and over a wide temperature range. This complicates research on specific process aspects, such as gas formation from the oxy-fluoride slag. The objective of this work is to demonstrate that oxy-fluoride nano-strands form in molten flux reacted with Al-Ti-Fe metal powder, even at the low temperature of 1350 °C, which is much lower than SAW process temperatures of 2000 °C–2500 °C. Energy dispersive X-ray spectroscopy (EDS) analyses and thermochemical calculations provide insights into formation reactions in nano-strand formation. Thermochemical analysis clarifies the role of Al in shifting the gas phase composition to limit Ti-fluoride loss to the gas phase. These results motivate the study of gas phase reactions at relatively lower reaction temperatures to gain insights into SAW flux behaviour.

Planar tetracoordinate beryllium compounds with a partially covalent Be-Ng bond.

An analysis of the thermodynamic and kinetic stability and the nature of the chemical bond in hypercoordinated compounds with the formula BeH3Ng+ (Ng = He-Rn) through high-level calculations is presented in this work. Thermochemical calculations show that, for the heavier noble gases (Ar-Rn), these systems are thermodynamically stable at room temperature; however, this stability decreases due to a weakening of the Be-H2 interaction, while the Be-Ng bond strengthens going down the periodic table. These results are complemented by Born Oppenheimer molecular dynamics simulations, in which the increasing tendency to dissociate the Be-H2 bond is evidenced. The nature of the chemical bonding depends on the analysis performed. On the one hand, the interacting quantum atoms method indicates that the covalent contribution is around 25 to 30%. On the other hand, the electron density topology indicates a covalent nature for compounds with Kr-Rn, while Hirshfeld population analysis in conjunction with Mayer's bond order establishes polar covalent behavior. The geometrical parameters and natural energy decomposition analysis (NEDA) indicate a covalent nature, allowing us to consider that the Be-Ng bond has a partially covalent character.

Investigation on Phase Evaluation of Ilmenite Ore by Carbothermal Reduction and Carboiodination Reaction

This article presented the thermochemical calculation and experimental investigation on the phase evaluation of ilmenite ore (FeTiO3) via carbothermal reduction and carboiodination reaction for titanium production using graphite as a reducing agent. The carbothermal reduction and carboiodination reactions were performed in two different furnaces. The carbothermal reduction was evaluated at a temperature of 1550°C with inert argon gas utilizing a horizontal tube furnace. The carboiodination reactions were evaluated in temperatures ranging from 900°C, 950°C, and 1000°C using a vertical tube furnace with mixed iodine gas with argon gas. XRF and XRD were used for analyzing the chemical compositions and the phase evolutions of raw ilmenite ore and the reduced samples, respectively. The findings showed that the Perak ilmenite ore predominantly has a greater concentration of TiO2 (71.27wt%), Fe2O3 (18.85wt%), and some other oxides like aluminum oxide and quartz. In addition, XRD revealed that the ilmenite phase was converted into rutile (TiO2) titanium oxide (Ti3O5, Ti2O3), titanium carbide (TiC), and iron (Fe) phases, after the carbothermal reduction process. However, after the carboiodination reaction, the ilmenite and rutile phases remained at temperatures 900°C, 950°C, and 1000°C. The HSC Chemistry software was used in the determination of the thermochemical calculation and the possible reactions during the reaction which play an important role in shortening the reduction process. The results revealed the carboiodination process is a promising process that can reduce energy consumption and shorten the titanium production processes, and it needs more studies.