Negative Enthalpy Research Articles

Phase stability and magnetic properties in fcc Fe-Cr-Mn-Ni alloys from first-principles modeling

Systematic investigation of phase stability of the magnetic fcc Fe-Cr-Mn-Ni system---promising candidate structural materials to replace conventional austenitic steels---has been performed using a combination of spin-polarized density-functional theory, cluster expansion, and Monte Carlo simulations. The developed model was able to reproduce all known ground states (GSs) in the studied system and to predict new ones with strongly negative formation enthalpy---ternary ${\mathrm{CrMnNi}}_{2}$ and quaternary ${\mathrm{FeCr}}_{2}{\mathrm{MnNi}}_{4}$. Investigation of phase stability was done at 0 K and finite temperatures in the whole concentration range and allowed us to observe the important role of Ni and Mn. Ni is the only element in the system that increases the order-disorder transition (ODT) temperature, which means that the fcc alloys with decreased concentration of Ni will form solid solutions at lower temperatures. Analysis of the effect of the addition of Mn to Fe-Cr-Ni alloy confirms a general trend of statistical correlation between the averaged magnitude of magnetic moments and volume per atom found from the predicted stable structures in the quaternary system and underlying subsystems. This linear magneto-volume relationship trend is, however, weaker in Fe-Cr-Mn-Ni alloys in comparison with those in the Fe-Cr-Ni system. Furthermore, Ni and Mn form the most stable GS---$\text{L}{1}_{0}$-MnNi, which has one of the strongest tendencies to segregate in fcc Fe-Cr-Mn-Ni alloys evidenced by the strength of Mn-Ni short-range ordering (SRO). Mn-Ni SRO significantly increases ODT temperature in the vicinity of $\text{L}{1}_{0}$-MnNi and to the equiatomic region. The ODT of ${\mathrm{Cr}}_{18}{\mathrm{Fe}}_{27}{\mathrm{Mn}}_{27}{\mathrm{Ni}}_{28}$ alloy is found to be $1290\ifmmode\pm\else\textpm\fi{}150$ K, which supports the experimental observation of the disordered solid solution structure in ${\mathrm{Cr}}_{18}{\mathrm{Fe}}_{27}{\mathrm{Mn}}_{27}{\mathrm{Ni}}_{28}$ alloy at higher temperatures.

Sharp difference in the change in molar volumes and enthalpy of dissolution of 2D and 3D molecules in solvents illustrated by the Diels-Alder reaction

A sharp difference in the change in the molar volume during the transition from the solid phase to the solution for a number of 2D molecules of reagents compared with 3D molecules of the Diels-Alder reaction adducts was observed. The dissolution of 2D crystal molecules is accompanied by a significant increase in volume (10–15%) with a dissolution enthalpy close in magnitude to the fusion enthalpy. A similar transition for 3D crystal molecules is often accompanied by an unexpected decrease in volume and even negative enthalpy of dissolution in inert solvents. The similar change in these parameters is also considered for a number of 3D molecules: 1,3,5-triphenylbenzene, hexaphenylbenzene, 9,10-diphenylanthracene, congressane, and C-60 fullerene. This can be explained by the fact that the surface of large 3D molecules in a solution can be much more thoroughly surrounded by solvent molecules than in its own environment. These results indicate that the values of activation and reaction volumes and their ratio (ΔV≠S/ΔVr-n, S) may be weakly related to the mechanism of non-polar cycloaddition reactions.

Insights into the mechanism of groove binding between 4-octylphenol and calf thymus DNA.

4-Octylphenol is an endocrine disruptor, belonging to environmental estrogens. It can be enriched in the human body through the food chain and may harm human health. Herein, we used a variety of spectroscopic techniques, molecular docking, and gel electrophoresis to study the interaction of 4-octylphenol and ctDNA. It was found that the mechanism of ctDNA quenching the endogenous fluorescence of 4-octylphenol was static quenching, and formed a complex. The negative enthalpy change (ΔH°), entropy change (ΔS°) and Gibbs free energy (ΔG°) have shown that 4-octylphenol and ctDNA spontaneously bind together under the action of hydrogen bonds and van der Waal's force. Viscosity, melting temperature and iodide quenching experiments showed that 4-octylphenol acted on the groove of ctDNA. Insignificant change in circular dichromism spectra further confirmed this binding mode. The binding sites and groups for 4-octylphenol and ctDNA interaction were identified by molecular docking. Gel electrophoresis found that 4-octylphenol at high concentrations caused DNA cleavage. Above findings may lay a theoretical foundation for understanding the toxicity mechanism of 4-octylphenol.

Insight into the structure dependence on physical properties of the high temperature ceramics TaB2 boride

The first-principles method is used to investigate the structural stabilities stability, elastic properties, elastic anisotropy, electronic properties and thermodynamics properties for TaB2 boride with six possible structures. The structure types include AlB2-type, MoB2-type, OsB2-type, ReB2-type, RuB2-type, and WB2-type, respectively. All structure types for TaB2 boride at ground states are thermodynamic stability due to the negative formation enthalpies. No imaginary phonon frequencies demonstrate that the six considered structures are dynamically stable. The elastic parameters indicate that TaB2 boride with six considered structures exhibits the brittle behavior. ReB2-type, OsB2-type and MoB2-type TaB2 obviously exhibit the higher hardness than AlB2-type TaB2. ReB2-type TaB2 boride is recommended as the potential super-hard material with the highest hardness (transcending 40 GPa). The anisotropic parameters, construction surfaces and the projection curves of Young's modulus indicate that the sequence of anisotropy is: RuB2-type > ReB2-type > AlB2-type > WB2-type > MoB2-type > OsB2-type. The electronic properties explain the mechanism for mechanical properties. The thermodynamic properties confirm that six types TaB2 possess the thermal stability with the elevated temperatures.

Structure and Properties of Na-Se Alloys for Sodium Ion Battery: A First-Principles Study

While selenium (Se) is recognized as a promising cathode material for sodium-ion battery (NIB), a fundamental understanding of the Na-Se electrochemical reactions upon sodiation is in its infancy. Based on density functional theory and ab initio molecular dynamics simulations, we evaluate single Na incorporation in the crystalline Se and also discuss the formation of Na-Se alloys in terms of structural evolution and energetics, along with their mechanical and diffusion properties. Our calculations clearly show that the inserted Na atom energetically prefers a heptagonal interstitial site, while cleaving the Se network bonds primarily due to the charge transfer from Na to the surrounding Se network. We also found that the inserted Na atoms undergo migration with low energy barrier of 0.16 (0.05) eV by jumping to adjacent heptagonal sites through intrachain (interchain) paths. When the Na content is sufficiently high, alloying between Na and Se becomes energetically favorable, as evidenced by the negative mixing enthalpy, with the most stable state obtained at 66 at.% of Na. We also found that increasing degree of sodiation leads to the disintegration of the chain-like bonded Se network into small chain. Lastly, we will address the influence of alloy composition on the diffusivity of Na and Se and mechanical properties in amorphous Na n Se.

Can small drugs predict the intrinsic aqueous solubility of 'beyond Rule of 5' big drugs?

The aim of the study was to explore to what extent small molecules (mostly from the Rule of 5 chemical space) can be used to predict the intrinsic aqueous solubility, S0, of big molecules from beyond the Rule of 5 (bRo5) space. It was demonstrated that the General Solubility Equation (GSE) and the Abraham Solvation Equation (ABSOLV) underpredict solubility in systematic but slightly ways. The Random Forest regression (RFR) method predicts solubility more accurately, albeit in the manner of a ‘black box.’ It was discovered that the GSE improves considerably in the case of big molecules when the coefficient of the log P term (octanol-water partition coefficient) in the equation is set to -0.4 instead of the traditional -1 value. The traditional GSE underpredicts solubility for molecules with experimental S0 < 50 μM. In contrast, the ABSOLV equation (trained with small molecules) underpredicts the solubility of big molecules in all cases tested. It was found that the errors in the ABSOLV-predicted solubilities of big molecules correlate linearly with the number of rotatable bonds, which suggests that flexibility may be an important factor in differentiating solubility of small from big molecules. Notably, most of the 31 big molecules considered have negative enthalpy of solution: these big molecules become less soluble with increasing temperature, which is compatible with ‘molecular chameleon’ behavior associated with intramolecular hydrogen bonding. The X-ray structures of many of these molecules reveal void spaces in their crystal lattices large enough to accommodate many water molecules when such solids are in contact with aqueous media. The water sorbed into crystals suspended in aqueous solution may enhance solubility by way of intra-lattice solute-water interactions involving the numerous H-bond acceptors in the big molecules studied. A ‘Solubility Enhancement–Big Molecules’ index was defined, which embodies many of the above findings.

Detoxification of chestnut burrs hydrolyzates to produce biomolecules

Activated charcoal was proposed to detoxify the streams rich in carbohydrates generated after the acid hydrolysis of chestnut (Castanea sativa) burrs. Adsorption isotherms, kinetics and thermodynamics parameters were evaluated under different ratios of adsorbent/adsorbate (0.25–5.0% w/v). Results showed that Langmuir equations fitted better the equilibrium sorption than the Freundlich isotherm, while pseudo-second-order reaction kinetics explained the reaction mechanism most effectively. An exothermic and non-spontaneous adsorption process was defined by negative enthalpies and positive free energies; meanwhile negative entropies showed the affinity of phenolic compounds for the adsorbent. Mid temperatures (30 °C) and higher amounts of charcoal (5.0 % (w/v)) stimulated the adsorption process, with a higher percentage of phenolic compounds removal (95.50 ± 0.03%). Lactobacillus plantarum CECT-221 was unable to consume raw hydrolyzates; however, it was capable to produce bacteriocins with antimicrobial activity against Listeria monocytogenes CECT-934, cell-bond biosurfactants and lactic acid on detoxified hydrolyzates in biotechnology processes carried out in Erlenmeyer flasks and 2 L stirred tank bioreactors.

Adsorption of n-butylparaben from aqueous solution on surface of modified granular activated carbons prepared from African palm shell. Thermodynamic study of interactions

Butylparaben (BuPB) is used as preservative in foods, pharmaceuticals and personal care products, so it is possible to find it in surface waters, which causes problems for the environment to their classification as emerging contaminant, due to its ability to act as endocrine disruptor. Activated carbons from African palm shell ( Elaeis guineensis ) by chemical modification with CaCl 2 and MgCl 2 solutions at different concentrations were prepared, in order to assess their influence on the textural and chemical properties for butylparaben (BuPB) adsorption from aqueous solution. The activated carbons have a surface area and pore volume ranging between 608-1320 m 2 . g -1 and 0.25-0.52 cm 3 . g -1 , respectively. BuPB adsorption capacity varies between 0.74-1.38 mmol.g −1 . Based on the obtained results, the effect of the concentration of the activating agent on the carbon activation process is evidenced, favoring the physicochemical characteristics of the coals at a low salt concentration, presenting a decrease with the increase in the concentration. While the nature of salt has little effect on the developed characteristics. The thermodynamic study was performed, finding negative immersion enthalpy ( Δ H i m m < - 16.87 J . g - 1 ) obtained from immersion calorimetry, indicating the exothermic nature of the adsorption process that involves adsorbate-adsorbent and solvent-adsorbent interactions, while the adsorbate-adsorbent interaction ( Δ H i n t < 37.64 J . g - 1 ) is an endothermic process, which has an energy requirement to be carried out.

Syntheses, kinetics and thermodynamics of BODIPY-based fluorescent probes with different kinds of hydrophilic groups for the detection of biothiols

A series of BODIPY-based fluorescent probes incorporating different kinds of hydrophilic groups were synthesized for the detection of biothiols (GSH as a representative target), namely BDP (control), BDP-OH (acidic), BDP-OEG (neutral and hydrophilic) and BDP-QA (cationic). The incorporation of nitroolefin unit (-CHCH–NO2) to the BODIPY core enabled the OFF-ON fluorescent probes. The results indicated that the absorption and fluorescence emission spectra of the probes were essentially not affected by the hydrophilic groups attached on the para position of the meso phenyl group. The reaction rate constants were affected by the hydrophilicity of probes. It was highly worth noting that the cationic BDP-QA had the fastest response toward biothiols owing to the best water solubility and the possible formation of ion pairs with thiolate (R-S-). Thermodynamics illustrated that the reactions of probes with GSH all had negative enthalpy changes and negative entropy changes. Moreover, BDP-QA had the highest affinity toward GSH (K = 2.54 × 104 M−1) and the smallest LOD value (182 nΜ), which benefited from its best water solubility. This work has primarily elucidated the effects of hydrophilic groups from the kinetic and thermodynamic perspectives. It will promote better design of fluorescent probes with fast response and high affinity.

Complex concentrated alloy bimodal composite claddings with enhanced cavitation erosion resistance

In this current study, we developed SiC (10 wt%) reinforced AlCoCrFeNi complex concentrated alloy composite claddings with different particle sizes (micro, nano and bimodal) on stainless steel 316L substrate using microwave irradiation. Microstructural analysis showed cellular structured claddings with intermetallic phases occupying the intercellular regions along with low porosity (<1%). The claddings were mainly composed of A2 (disordered BCC) and B2 (ordered BCC) along with Cr23C6. The bimodal (mixture of nano and micro) composite cladding showed highest hardness and fracture toughness (810 HV and ~12.2 MPa√m) followed by nano and micro composite claddings. Under cavitation erosion (distilled water) condition, bimodal cladding showed highest incubation period (IP) (~13 h) with extremely low mean depth erosion rate (MDER) (~0.089 μm/h) with 16 and 27 times lower than stainless steel 316L and WC-based coating, respectively. The cavitation erosion resistance observed for the bimodal composite cladding is among the highest demonstrated by the CCAs at present. However, under erosion-corrosion conditions, non-reinforced and micro-reinforced claddings showed higher degradation resistance with lower material removal rates than that observed for bimodal cladding. Standalone electrochemical corrosion studies also showed highest corrosion and passivation resistance for non-reinforced cladding. These results were explained on the basis of formation of Cr-depleted micro-galvanic cells due to high negative enthalpy of Cr with C dissociated from SiC particle. The detailed morphological analysis of the tested samples showed presence of tearing top surface as the primary degrading mechanism along with fracture of intermetallic phases. The results show that bimodal composite CCA cladding provides a potential surface engineering solution for improvising the serviceability of the many engineering systems.

Comparison of Spectra of Grain Boundaries Spontaneously Formed in Cu-Ag and Cu-In Systems

Spectra of grain boundaries existing in the polycrystalline copper-silver system (positive enthalpy of mixing) have been studied in comparison with those of the copper-indium system (negative enthalpy of mixing). Spectra of grain boundaries are formed spontaneously upon an increase in the temperature, occurrence of eutectic and peritectic reactions, and subsequent relaxation of structures in the two-phase solid/liquid region of phase diagrams. It has been shown that the rate of grain growth and the relation between different grain boundary types in the total spectrum depend on the enthalpy of mixing.

Batch sorption–photodegradation of Alizarin Red S using synthesized TiO2/activated carbon nanocomposite: an experimental study and computer modelling

Photocatalysis is an alternative wastewater treatment method for the removal of toxic pollutants. The present work describes the hydrothermal synthesis of a new photocatalytic composite material involving activated carbon (PAC) and titanium dioxide nanoparticles (TiO2-NP) and its application for removal of Alizarin Red S (ARS) dye from wastewater. Characterization of the TiO2-NP/PAC composite was done by different analytical methods like SEM–EDX, XRD, FT-IR, photoluminescence, pHZPC and UV–visible diffuse reflectance spectroscopy. In order to evaluate the efficacy of the composite in the simultaneous adsorption and degradation of an anionic dye, ARS aqueous solution at varying TiO2-NP/PAC dosage, contact time, ARS concentrations and pH was evaluated. A composite dosage of 0.05 g shows 99.10% degradation of 20 mg l−1 ARS dye concentration in 80 min contact time at pH 2. It was observed that photocatalytic degradation of the dye followed pseudo-first-order rate kinetics and the adsorption isotherm was found to be best fitted with Freundlich isotherm model. The negative enthalpy and free energy indicated an exothermic and spontaneous process. DFT studies were used to explain the mechanism of formation of the composite, and results revealed a favourable immobilization of TiO2-NP on PAC via O-linkage of the O–Ti–O bond resulting in the formation of TiO2-NP/PAC composite. Chemical descriptors such as dipole moment, ionization energy, chemical softness and hardness and HOMO–LUMO energy obtained from DFT studies helped in understanding the comparative efficiency and reactivity of PAC and TiO2-NP/PAC towards ARS degradation.

Improvement of Ti/TiN interfacial shear strength by doping – A first principles density functional theory study

The dependence of interfacial shear resistance on the substitutional doping of Al, V and Cr at the Ti/TiN interface was studied using first principles Density Functional Theory. Only Al dopants had negative enthalpies of mixing in Ti and at the Ti/TiN interface. Generalized stacking fault energies (GSFE) were calculated and their barriers were used as an estimate of shear resistance. The addition of Al increased the GSFE barriers of pure Ti when they were in adjacent atomic layers. It was found that when Al atoms were in contact, they had a destabilizing effect that led to the increased barriers in certain configurations. Near the Ti/TiN interface, the presence of one or two Al dopants increased the GSFE barrier by drawing some of the electron charge from the ceramic N atoms into the Ti phase. There was a general correlation between higher GSFE barriers and Al concentration at the Ti/TiN interface, which were attributed to both of the described effects: destabilizing Al-Al interactions and Al drawing electron density from the ceramic into the Ti phase.

NAG-thiazoline is a potent inhibitor of the Vibriocampbellii GH20 β-N-Acetylglucosaminidase.

Vibrio spp. play a vital role in the recycling of chitin in oceans, but several Vibrio strains are highly infectious to aquatic animals and humans. These bacteria require chitin for growth; thus, potent inhibitors of chitin-degrading enzymes could serve as candidate drugs against Vibrio infections. This study examined NAG-thiazoline (NGT)-mediated inhibition of a recombinantly expressed GH20 β-N-acetylglucosaminidase, namely VhGlcNAcase from Vibriocampbellii (formerly V.harveyi) ATCC BAA-1116. NGT strongly inhibited VhGlcNAcase with an IC50 of 11.9±1.0μm and Ki 62±3µm, respectively. NGT was also found to completely inhibit the growth of V.campbellii strain 650 with an minimal inhibitory concentration value of 0.5µm. ITC data analysis showed direct binding of NGT to VhGlcNAcase with a Kd of 32±1.2μm. The observed ΔG°binding of -7.56kcal·mol-1 is the result of a large negative enthalpy change and a small positive entropic compensation, suggesting that NGT binding is enthalpy-driven. The structural complex shows that NGT fully occupies the substrate-binding pocket of VhGlcNAcase and makes an exclusive hydrogen bond network, as well as hydrophobic interactions with the conserved residues around the -1 subsite. Our results strongly suggest that NGT could serve as an excellent scaffold for further development of antimicrobial agents against Vibrio infections. DATABASE: Structural data are available in PDB database under the accession number 6K35.

Effect of doping Zn atom on the structural stability, mechanical and thermodynamic properties of AlLi phase in Mg–Li alloys from first-principles calculations

ABSTRACT This work uses first-principles total energy calculations on the basis of density functional theory to predict the structural stability, mechanical and thermodynamic properties of Zn atom doped AlLi phase in Mg–Li–Al–Zn alloy. The values of the equilibrium lattice parameters and the formation of enthalpy are highly consistent with the experimental and previous calculations results available. Negative enthalpies of formation ΔH are predicted for all AlLi phase doped concentrations which have positive consequences for its structural stability. The elastic modulus is deduced by Voigt–Reuss–Hill arithmetic approximation. The bulk modulus of the Al–Li–Zn compounds increases as the doping concentrations increase, which are larger than the value of the AlLi phase. In particular, the stability and mechanical anisotropy of the Al–Li–Zn compounds are discussed. The charge density cloud map is drawn to reveal the bonding characteristics of four compounds. The changes in thermodynamic properties are derived by the phonon frequencies within the quasi-harmonic approximation.

Molecular Mechanisms of Lead Binding to Ferrihydrite-Bacteria Composites: ITC, XAFS, and μ-XRF Investigations.

Binding of Pb(II) to ferrihydrite-Bacillus subtilis composites formed in the presence of bacterial cells were investigated through macroscopic and microscopic techniques. Diffuse layer model (DLM) fitting and isothermal titration calorimetry (ITC) analysis indicated that the hydroxyl group played a key role in Pb(II) sorption onto composites by masking reactive sites, such as carboxyl and phosphoryl groups of bacterial cells. Negative enthalpy (from -39.29 to -57.87 kJ mol-1) and positive entropy (from 135.61 to 193.47 kJ mol-1) of Pb(II) sorption onto composites revealed that inner-sphere complexes formed through exothermic reactions and was driven by both entropy and enthalpy. Spatial distribution of these inner-sphere species at varied Pb(II) loading demonstrated that interactions between Pb(II) and bacterial cells preceded that of mineral components in composites, using microfocus X-ray fluorescence spectroscopy (μ-XRF) maps and microfocus X-ray absorption near edge structure (μ-XANES) spectra. Combined with bulk Pb LIII-edge X-ray absorption fine structure (XAFS) spectrum, we inferred that mononuclear bidentate edge-sharing hydroxyl-Pb complexes, monodentate mononuclear carboxyl-Pb and phosphoryl-Pb complexes predominantly contributed to Pb(II) inner-sphere binding with mineral and bacterial fractions in composites, respectively. The molecular binding mechanisms obtained in this study provide further insight into the sequestration and migration of toxic metals in natural environments.

Elastic and thermodynamic properties of high entropy carbide (HfTaZrTi)C and (HfTaZrNb)C from ab initio investigation

The elastic and thermodynamic properties of novel high entropy carbide (HfTaZrTi)C and (HfTaZrNb)C are studied within density functional theory framework, adopting special quasi-random structure to model the chemical disorder of high entropy compounds. The optimized lattice parameters are in good agreement with the available experimental data. Both high entropy carbides are thermodynamically stable due to the negative formation enthalpies. Then mechanical properties in small elastic range are studied, results show that (HfTaZrTi)C and (HfTaZrNb)C are mechanical stable, and (HfTaZrNb)C has greater strength and stiffness in spite of larger brittleness due to stronger covalent bonds. The derived higher Debye temperature of (HfTaZrNb)C indicates stronger covalent interactions. The calculated electronic structures show covalent characteristics accompanied by ionicity for both (HfTaZrTi)C and (HfTaZrNb)C. The thermodynamic properties are further investigated by further combination with Debye-Grüneisen model. As temperature increases, thermodynamic properties of two materials exhibit essentially similar trend, and (HfTaZrTi)C may be more beneficial for reducing the thermal stress mismatch as a tool coating due to larger thermal expansion coefficient whilst (HfTaZrNb)C has strength advantage of greater bulk modulus in engineering applications. The present research will be valuable for understanding and designing of high entropy carbides.

Aupdagpt Noble High Entropy Alloy and its Surface: A Density Functional Theory Study

The fundamental properties of AuPdAgPt alloy and its low index surfaces are studied with density functional theory calculation. AuPdAgPt alloy shows good thermodynamic stability with negative formation enthalpy and cohesive energy. Charge transfer between solutes within AuPdAgPt alloy is confirmed, and Pt atom is the main electrons donor, while Pd atom is the main electrons acceptor. The local structural disorder in AuPdAgPt surface layer is stronger than it in bulk. Moreover, the work function of AuPdAgPt surfaces is small compared with that of Au, Pd and Pt.

The interaction mechanism between fludarabine and human serum albumin researched by comprehensive spectroscopic methods and molecular docking technique.

Fludarabine (Flu) is widely used to treat B-cell chronic lymphocytic leukemia. HSA is of the essence to human, especially in blood circulation system. The interaction mechanism between Flu and HSA was studied by comprehensive spectroscopic methods and molecular docking technique. UV-vis and FL spectrum results indicated that Flu bond with HSA, and there was a new complex produced at the binding site I in subdomain IIA. Association constants at 298K were 1.637×104M-1 and 1.552×104M-1 at 310K, respectively. The negative enthalpy (ΔH) and positive entropy (ΔS) values for the interaction revealed that the binding behavior was driven by hydrophobic forces and hydrogen bonds. The results obtained from UV, RLS spectra, 3D fluorescence and CD spectrum illustrated that Flu could change the secondary structure of HSA. According to molecule docking result, the binding energy of interaction is -11.15kcal/mol.

Estimation of the functions of some iron-based ternary systems within Miedema model and comparison with experiment

The Miedema model is used to estimate the enthalpy of intermetallic compounds and the solid solution of ternary systems. The results showed that the chemical enthalpy values of the binary systems (Fe-Al, Fe-B, Fe-V, Fe-Ga, Al-V, and Al-Mn) are negative. Whereas, the chemical enthalpy values of the binary systems (Fe-Mn and Al-Ga) are positive. The most negative enthalpy is observed for Fe-Al-Ga, Fe-Al-B, and Fe-Al-Sn systems with a mole fraction of 50% of Fe. For ternary systems, the enthalpy varies with the mole fractions of the components. Studies of the products of mechanosynthesis - binary alloy and Fe-Al-based ternary systems: Fe65Al35, Fe65Al35-xMx (Mx = Ga, B, Sn; 5 and 10 at. %) and Fe65-yAl35My (My = Mn, V; 3, 5 and 10 at. %) were confirmed. It concluded that the applicability of the Miedema model for prognostic purposes for estimating the enthalpies and the possibility of obtaining multicomponent systems.