Interatomic Distances Research Articles

Raman and x-ray diffraction data analysis of Ge2Sb2Te5 films using gaussian approximation considering the temperature population factor

The structure particulars of amorphous Ge2Sb2Te5 thermally evaporated on glass substrates, as well as films annealed at temperatures of 500 and 700 K have been studied by the considering of experimentally established facts obtained from X-ray analysis and Raman spectroscopy measurements. The Debye-Scherrer and Williams-Hall methods were applied to the X-ray diffraction data for estimate the size of crystallites, interatomic distances, dislocation density and structure distortion degree. The features of heat treatment effect on numerical values of the above quantities at a given temperatures have been established. The analysis of the spectral distribution of Raman scattering was measured at light frequencies between 40 ÷ 300 cm-1 . The rather extended nature of the identified bands suggests the presence of several vibrational modes, leading to the appearance of individual spectral bands. To determine the vibrational modes, a reduced intensity was constructed from the experimental Raman spectrum data and the Gaussian approximation was applied to the latter. Having a mind the results of published works, the vibration modes existing in the samples obtained immediately after the process of layer application were determined, as well as the chemical nature and structure elements corresponding to these modes forming the amorphous matrix. The vibration modes in crystallized layers after heat treatment at the given temperatures were determined, as well as the chemical bonds and structural units forming their local structure.

Alchemical harmonic approximation based potential for iso-electronic diatomics: Foundational baseline for Δ-machine learning.

We introduce the alchemical harmonic approximation (AHA) of the absolute electronic energy for charge-neutral iso-electronic diatomics at fixed interatomic distance d0. To account for variations in distance, we combine AHA with this ansatz for the electronic binding potential, E(d)=(Eu-Es)Ec-EsEu-Esd/d0+Es, where Eu, Ec, Es correspond to the energies of the united atom, calibration at d0, and the sum of infinitely separated atoms, respectively. Our model covers the two-dimensional electronic potential energy surface spanned by distances of 0.7-2.5Å and differences in nuclear charge from which only one single point (with elements of nuclear charge Z1, Z2, and distance d0) is drawn to calibrate Ec. Using reference data from pbe0/cc-pVDZ, we present numerical evidence for the electronic ground-state of all neutral diatomics with 8, 10, 12, and 14 electrons. We assess the validity of our model by comparison to legacy interatomic potentials (harmonic oscillator, Lennard-Jones, and Morse) within the most relevant range of binding (0.7-2.5Å) and find comparable accuracy if restricted to single diatomics and significantly better predictive power when extrapolating to the entire iso-electronic series. We also investigated Δ-learning of the electronic absolute energy using our model as a baseline. This baseline model results in a systematic improvement, effectively reducing training data needed for reaching chemical accuracy by up to an order of magnitude from ∼1000 to ∼100. By contrast, using AHA+Morse as a baseline hardly leads to any improvement and sometimes even deteriorates the predictive power. Inferring the energy of unseen CO converges to a prediction error of ∼0.1 Ha in direct learning and ∼0.04 Ha with our baseline.

Highly Efficient Degradation of Bisphenol A by Peroxymonosulfate Activation Using Bamboo Kraft Lignin Single-Atom Catalyst.

A nitrogen-coordinated Fe single-atom catalyst (SA Fe-N/C) is synthesized using a homogeneous ethanol-based dissolution system with bamboo kraft lignin serving as the carbon source. Uniformly dispersed Fe atoms with an interatomic distance of less than 2 Å throughout the SA Fe-N/C structure are revealed through X-ray absorption spectral analysis and HAADF-STEM images, which possessed a high Fe loading of 2.69%. The degradation rate of bisphenol A (BPA) approached 99% within 5 min, with the observed rate constant (kobs) of the catalysts markedly increasing from 0.070 to 0.615 min-1. The catalyst-mediated electron transfer pathway is identified as the predominant mechanism for BPA degradation. Both experimental data and DFT analysis of the nitrogen ligands demonstrated that pyridinic N-coordinated Fe single atoms are the principal active sites, attributed to the enhanced electron density and delocalization concentrated around the Fe sites. These findings significantly elucidate the role of nitrogen ligands in designing efficient lignin-derived carbon single-atom catalysts for environmental applications.

Asymmetric Atomic Coordination of Platinum Skin Layer on Intermetallic Platinum-Cobalt Particles.

Pt-based intermetallic alloy particles with a Pt skin layer have higher catalytic activity than solid-solution alloy particles and have attracted considerable attention for practical applications in polymer electrolyte fuel cells. However, the reason for the superior performance of intermetallic alloys is not yet fully understood. Because the catalytic reaction proceeds on the topmost surface of the particle, it is necessary to clarify the relationship between the periodic structure of the intermetallic alloy and the Pt atomic coordination on the surface. This study investigated the Pt-Pt interatomic distance of a Pt skin layer formed on intermetallic Pt3Co particles at atomic resolution through precise measurements using scanning transmission electron microscopy and theoretical calculations. The Pt atomic coordination on the surface shows good agreement between experimental observations and theoretical models, although the experimental image is a projection and thus provides indirect results. The theoretical calculation model revealed that structural relaxation at the Pt and Pt3Co interfaces led to two distinct Pt bonding states at the surface, including asymmetric atomic coordination. The asymmetric coordination of the Pt site deepens the d-band center, diversifies the oxygen adsorption energies, and enhances catalytic activity. Further exploration and control of the unique surface Pt coordination environments formed on the periodic structures of intermetallic alloys should reveal promising routes for the development of catalytic particles.

Computational Insights into "Lone Pair-Lone Pair Interaction-Controlled" Isomerization in the Asymmetric Total Syntheses of (+)-3-(Z)-Laureatin and (+)-3-(Z)-Isolaureatin.

Described herein is our computational study to rationalize the stereoselective epimerization of α,α'-cis-disubstituted oxolane and oxetane ketones 6 and 7 to the corresponding α,α'-trans ketones 8 and 9 reported in our previous total syntheses of (+)-3-(Z)-isolaureatin (1) and (+)-3-(Z)-laureatin (2). Density functional theory (DFT) calculations using appropriately truncated models revealed that the α,α'-trans ketones are more stable than the α,α'-cis ketones, in very good agreement with experimental results. The computational results showed that the isomer with a longer interatomic distance between the two ring oxygen atoms was lower in energy, which suggested the presence of repulsive interactions between those oxygen atoms. Support for these distance-dependent repulsive interactions came from the observation that the energy differences between the two isomers correlated with the solvent polarity. Most importantly, a larger interoxygen distance difference could be responsible for the enhanced stereoselectivity for epimerization of oxetane ketone 7 compared to oxolane ketone 6 [0.25 Å (trans only) vs 0.13 Å (trans/cis = 4:1)].

Bifunctional NiCo-CuO Nanostructures: A Promising Catalyst for Energy Conversion and Storage.

This investigation explores the potential of co-incorporating nickel (Ni) and cobalt (Co)into copper oxide (CuO)nanostructures for bifunctional electrochemical charge storage and oxygen evolution reactions (OER). A facile wet chemical synthesis method is employed to co-incorporate Ni and Co into CuO, yielding diverse nanostructured morphologies, including rods, spheres, and flake. The X-ray diffraction (XRD) and Raman analyses confirmed the formation of NiCo-CuO nanostructure, with minor phases of nickel oxide (NiO)and cobalt tetraoxide (Co3O4). High-resolution Transmission Electron Microscope (HRTEM) also confirms the diverse morphologies and the minor phases of oxides. Synchrotron X-ray absorption spectroscopy revealed higher charge states of Cu, Ni, and Co in the NiCo-CuO nanostructure, enhancing its charge storage and OER. Site-selective X-ray absorption near edge structure analysis elucidated the spatial distribution of Cu, Ni, and Co in the nanostructure. Furthermore, extended X-ray absorption fine structure spectroscopy provided insights into the local atomic structures, revealing increased coordination numbers and interatomic distances in the NiCo-CuO nanostructure. In situ Raman analysis discloses the transformation of Co3O4 into cobalt hydroxide (Co(OH)2) and cobalt oxide (CoO) into cobalt oxyhydroxide (CoOOH) The NiCo-CuO nanostructures exhibited superior specific capacitance, favorable Tafel behavior, and low overpotential positioning as promising bifunctional materials for energy storage and conversion applications. This work contributes to the development of efficient CuO nanocatalysts.

Experimental and Theoretical Force Constants as Meaningful Indicator for Interatomic Bonding Characteristics and the Specific Case of Elemental Antimony.

Stable Sb exhibits a rhombohedral structure, often referred to as distorted primitive cubic, with each Sb atom having three short and three longer first neighbor bonds. However, this crystal structure can also be interpreted as being layered, putting emphasis on only three short first neighbor bonds. Therefore, temperature-dependent extended X-ray absorption fine structure (EXAFS) spectroscopy is carried out at the Sb K-edge in order to obtain more detailed information on local structural and vibrational properties. Evaluation of the temperature-dependent bond lengths provides the temperature-dependent Peierls distortion while the temperature dependence of the variance of the interatomic distance distribution yields the EXAFS force constants. Ab initio density functional theory (DFT) calculations are used for determining projected force constants. Both EXAFS and DFT force constants are compared to those of other materials with different bonding characteristics, including two-center covalently bonded semiconductors, multicenter bonded IV-VI and V2VI3 compounds, and metallic Cu. Clearly, Sb exhibits characteristics of both localized covalent bonding and delocalized multicenter bonding. This suggests a continuous transition between these two bonding scenarios and adds to the understanding of bonding in elemental Sb in particular and in IV-VI and V2VI3 materials in general.

Electronic and magnetic properties of GeP monolayer modulated by Ge vacancies and doping with Mn and Fe transition metals.

In this work, Ge vacancies and doping with transition metals (Mn and Fe) are proposed to modulate the electronic and magnetic properties of GeP monolayers. A pristine GeP monolayer is a non-magnetic two-dimensional (2D) material, exhibiting indirect gap semiconductor behavior with an energy gap of 1.34(2.04) eV obtained from PBE(HSE06)-based calculations. Single Ge vacancy (VaGe) and pair Ge vacancies (pVaGe) magnetize the monolayer significantly with total magnetic moments of 2.00 and 2.02 μ B, respectively. Herein, P atoms around the defect sites are the main contributors to the system magnetism. Similarly, the monolayer magnetization is induced by doping with Mn (MnGe) and Fe (FeGe) atoms. In these cases, total magnetic moments of 3.00 and 4.00 μ B are obtained, respectively, and the system magnetism originates mainly from transition metal impurities. The calculated band structures assert the diluted magnetic semiconductor nature of VaGe and FeGe systems, while pVaGe and MnGe systems can be classified as 2D half-metallic materials. Further, the spin orientation in Mn- and Fe-doped GeP monolayers is studied. Results indicate the antiferromagnetic state in the case of doping with pair transition metal atoms. Regardless of the interatomic distance between dopant atoms, Mn-doped systems exhibit ferromagnetic half-metallicity, where the parallel spin orientation is energetically more favorable than the antiparallel configuration. In contrast, the antiparallel spin orientation is stable in Fe-doped systems, which show the antiferromagnetic semiconductor nature. Results presented herein may introduce new prospective 2D spintronic materials made from non-magnetic GeP monolayers.

In Ukrainian

Alkali metal hydroxides form layered crystals, their structure gradually becomes more complicated as the size of metal cations increases. In this work, a systematic quantum chemical analysis of the spatial structure and energy characteristics, as well as of vibrational spectra and thermodynamic parameters of molecular models for potassium hydroxide consisting of 2 – 20 formula units is performed. The structure and properties of the considered molecular models for potassium hydroxide were studied by the second-order Möller – Plesset perturbation theory method with the valence-split basis set 6 31G(d,p) using the PC GAMESS software package. In the potassium hydroxide molecule, the theoretical interatomic distances are K–O – 2.2212 Å, O–H – 0.9626 Å, respectively. During dimer and tetramer formation, the corresponding values gradually increase. Interatomic K–O distances within one bilayer block of molecular models vary from 2.62 to 2.96 Å, and those between blocks – 3.15 Å. In potassium hydroxide crystals, two-layer blocks are bound to each other by zigzag hydrogen bonds 3.35 Å long. Molecular models reproduce such bonds. The KOH molecule in the IR spectrum has 3 bands corresponding to the stretching vibrations of О–Н (3610 cm-1), K–O (408 cm-1) and bending vibration of K–O–H (300 cm 1). The calculation gives 3806, 494 and 372 cm-1, respectively. The calculated IR spectra of molecular models with interblock hydrogen bonds indicate the presence of absorption bands in different ranges: around 3800 – 3900 cm-1 (stretching vibrations of OH groups), in the range of 400 – 800 cm-1 (bending vibrations of OH groups). The cohesion energy of potassium hydroxide is 194.4 kJ/mol. Calculations of this quantity for clusters give its value in the range of 178.5 – 217.2 kJ/mol. An analysis of the calculated geometric and energy characteristics of the considered models indicates their stability and closeness to the experimental ones. These models can be used in the study of various processes that occur with the participation of potassium hydroxide.

On machine learnability of local contributions to interatomic potentials from density functional theory calculations

Machine learning interatomic potentials, as a modern generation of classical force fields, take atomic environments as input and predict the corresponding atomic energies and forces. We challenge the commonly accepted assumption that the contribution of an atom can be learned from the short-range local environment of that atom. We employ density functional theory calculations to quantify the decay of the induced electron density and electrostatic potential in response to local perturbations throughout insulating, semiconducting and metallic samples of different dimensionalities. Molecules and thin layers are shown to fail keeping such disturbances localized. Therefore, the learnability of local atomic contributions, which guarantees scalability and transferability of a machine learning interatomic potential, is questionable in the case of molecules and low-dimensional samples. Similarly, the induced electrostatic effects due to substituted impurities or vacancy sites in a crystalline bulk are weakly damped and remain significant beyond several interatomic distances. However, geometric deformations in bulks are practically local within the first neighbors and induce a Yukawa-type electrostatic potential that exponentially vanishes. The practical importance of this finding is that it limits the application of the machine learning interatomic potentials to conformational search or thermal properties of bulk materials and so on, where only purely geometrical deformations are involved. Once chemically impactful defects like aliovalent impurities or vacancies are present, the interatomic potentials trained on local environments need to be corrected for long-range effects.

Unveiling the Mystery of Precision Catalysis: Dual-Atom Catalysts Stealing the Spotlight.

In the era of atomic manufacturing, the precise manipulation of atomic structures to engineer highly active catalytic sites has become a central focus in catalysis research. Dual-atom catalysts (DACs) have garnered significant attention for their superior activity, selectivity, and stability compared to single-atom catalysts (SACs). However, a comprehensive review that integrates geometric and electronic factors influencing DAC performance remains limited. This review systematically explores the structure of DAC, addressing key macroscopic parameters, such as spatial arrangements and interatomic distances, as well as microscopic factors, including local coordination environments and electronic structures. Additionally, metal-support interactions (MSI) and long-range interactions (LSI) are comprehensively analyzed, which play a pivotal yet underexplored role in governing DAC behavior. the integration of tailored functional groups is further discussed to fine-tune DAC properties, thereby optimizing intermediate adsorption, enhancing reaction kinetics, and expanding their multifunctionality in various electrochemical environments. This review offers novel insights into their rational design by elucidating the intricate mechanisms underlying DACs' exceptional performance. Ultimately, DACs are positioned as critical players in precision catalysis, highlighting their potential to drive significant breakthroughs across a broad spectrum of catalytic applications.

Variation in (Hyper)Polarizability of H2 Molecule in Bond Dissociation Processes Under Spatial Confinement.

We report the results of calculations of the linear polarizability and second hyperpolarizability of the H2 molecule in the bond dissociation process. These calculations were performed for isolated molecules, as well as molecules under spatial confinement. The spatial confinement was modeled using the external two-dimensional (cylindrical) harmonic oscillator potential. In contrast to the recently investigated polar LiH molecule, it was shown that the spatial confinement significantly diminishes the linear and nonlinear response of H2 for each interatomic (H-H) distance.

Elementary Exciton Processes of InP/ZnS Quantum Dots Under Applied Pressure.

In colloidal quantum dots (QDs), excitons are confined within nanoscale dimensions, and the relaxation of hot electrons occurs through Auger cooling. The behavior of hot electrons is evident under ambient pressure. Nanocrystal characteristics, including their size, are key to determining hot electron behavior because they serve as the stage. Applying pressure to materials can effectively modify this stage by providing a means to reversibly control interatomic distances. Unlike the behavior under ambient conditions, the pressure-dependent behavior remains unclear. In this study, InP/ZnS QDs were synthesized, and their pressure-dependent ultrafast carrier dynamics were analyzed using fs-transient absorption spectroscopy. The hot electron relaxation remained nearly constant up to the threshold pressure, suggesting constant interaction between electrons and holes. However, above this threshold, the hot electron relaxation was accelerated by trapping from higher excited states. This study contributes to establishing a fundamental understanding of the pressure-dependent behavior of hot electrons in QDs.

Liquid Structure of Magnesium Aluminates.

Magnesium aluminates (MgO)x(Al2O3)1-x belong to a class of refractory materials with important applications in glass and glass-ceramic technologies. Typically, these materials are fabricated from high-temperature molten phases. However, due to the difficulties in making measurements at very high temperatures, information on liquid-state structure and properties is limited. In this work, we employed the method of aerodynamic levitation with CO2 laser heating at large scale facilities to study the structure of liquid magnesium aluminates in the system (MgO)x(Al2O3)1-x, with x = 0.33, 0.5, and 0.75, using X-ray and neutron diffraction. We determined the structure factors and corresponding pair distribution functions, providing detailed information on the short-range structural order in the liquid state. The local structures were similar across the range of compositions studied, with average coordination numbers of n¯AlO∼4.5 and n¯MgO∼5.1 and interatomic distances of rAlO=1.76-1.78 Å and rMgO=1.93-1.95 Å. The results are in good agreement with previous molecular dynamics simulations. For the spinel endmember MgAl2O4 (x = 0.5), the average Mg-O and Al-O coordination numbers gave rise to conflicting values for the inversion coefficient χ, indicating that the structural formula used to describe the solid-state order-disorder transition is not applicable in the liquid state.

Phase transitions in the Co-doped Heusler alloy Ni2Mn1−xCoxGa

The phase transitions of a series of Co-doped Heusler alloys, Ni2Mn1−xCoxGa (0⩽x⩽0.2), were investigated experimentally using the magnetization measurements, x-ray diffraction, and calorimetric measurements up to their respective melting points. With increasing Co concentration, the structural transition temperatures, Curie temperatures, and melting points, were observed to increase, while the order–disorder transition temperatures decreased. Temperature-dependent x-ray diffraction experiments revealed two different crystal structures in the low-temperature martensite phase for different Co concentrations. However, above their respective structural transitions, both low-temperature crystal structures transformed into the L21 cubic structure. These findings enabled the construction of a complete magnetic and structural phase diagram for Ni2Mn1−xCoxGa, spanning from cryogenic temperatures to the melting points. The temperature-dependent XRD results revealed the abrupt changes in interatomic Mn–Mn distances, which validates the crucial role of Mn–Mn interatomic distance and the effect of the magnetic coupling competition in the structural stability between the martensite phase and austenite phase.

ON THE INITIAL VERIFICATION OF THE CRYSTAL STRUCTURES OF THE ARGYRODITE FAMILY

The crystal structures of the phases belonging to the scientifically and technologically important family of argyrodites of the general chemical formula Am+(12–n–x)/mBn+X2–6–xY–x (where A = Li+; Cu+, Ag+, Cd2+, Hg2+…; B = Ga3+, Si4+, Ge4+, Sn4+, P5+, As5+…; X = O2–; S2–, Se2–, Te2–; Y = Cl–, Br–, I–; 0 ≤ x ≤ 1) are characterized by high mobility and disorder of the cationic sublattice (substructure) A. This feature of argyrodites makes them promising solid-state ionic conductors, but significantly complicates the X-ray analysis of argyrodite phases due to the inability to reliably predict the positions of A ions in the unit cell of the crystal structure of a particular argyrodite sample and the site occupancy factors of these positions. The analysis of the published structures of argyrodites has revealed the fact that the positions of typical B cations and their X ligands in the tetrahedral environment [BX4] are fully occupied by the corresponding ions, which makes it possible to perform an initial verification of the structural models of the argyrodite phases (already published in the scientific literature or newly obtained) within the framework of the bond valence model (BVM) – by calculating the bond valence sums for the B cations from the interatomic distances dBX in the coordination tetrahedra [BX4]. In addition to the initial verification of structural models of argyrodite phases, the use of the BVM with the numerical parameters recommended in this work allows researchers to create reliable starting partial structural models of argyrodite phases for their further refinement by X-ray diffraction analysis, as well as to stabilize the process of refining the crystal structure by imposing soft restraints on the deviation of the calculated interatomic distances dBX from the predicted distances in the [BX4] tetrahedra.

Modulation of Energy Band Positions in Sb2S3 Thin Films for Enhanced Photovoltaic Performance of FTO/TiO2/Sb2S3/P3HT/Au Solar Cell

Antimony sulfide (Sb2S3) has the potential as an absorber material in photovoltaics due to its suitable bandgap and favorable optoelectronic properties. However, its energy band positions are not extensively explored which are essential for effective charge separation and transfer. This study examines the energy band positions of Sb2S3 thin films as a function of annealing temperature. Sb2S3 thin films are grown by a combination of successive ionic layer adsorption and reaction (SILAR) and chemical bath deposition (CBD) method to enhance the crystallinity, tune the bandgap, and overall quality of Sb2S3 films to enhance the photovoltaic performance. Optical bandgap decreases from 2.41 to 1.67 eV from the as‐deposited films to annealed at 300 °C due to changes in interatomic distances. Energy band positions of Sb2S3 films are measured both by cost‐effective electrochemical cyclic voltammetry and Mott–Schottky analysis and validated the findings using ultraviolet photoelectron spectroscopy (UPS). The conductivity of Sb2S3 is found to be n‐type. Thin‐film solar cells are then fabricated by employing Sb2S3 as an absorber layer in an FTO/TiO2/Sb2S3/P3HT/Au structure, achieving an enhanced power conversion efficiency, increasing from 0.4 to 2.8% after annealing. These findings demonstrate the potential of Sb2S3 as a low‐cost absorber material for thin‐film photovoltaics.

Research of energy structure of crystalline compounds in Ag(Tl)-As(Р)-S(Se) systems

The paper presents the results of studying the peculiarities of formation of the valence band and the conduction band of crystalline compounds in Ag(Tl)-As(P)-S(Se) systems with sp3-type bond by using the photoelectron spectroscopy method. From the spectral distribution of photoemission by energy, the crystal photoelectron work function hν0 was determined. It was shown that the use of a limited basis (only ionization potentials of atoms and interatomic distances) for crystals with sp3-type bond within the framework of the LCAO model gives sufficiently accurate results of the position of the valence band top and the electron affinity value. Calculations show that the position of the valence band top defines the bonds of As-S(Se) and P-S(Se) atoms, while the hybridized orbitals of Ag and Tl atoms are formed in the conduction band.

Metal-Metalloid Modified C36 Fullerene: A Dual Role in Drug Delivery and Sensing for Anticancer Chlormethine Explored through DFT and MD Simulations.

Spurred by the latest developments and growing utilization of zero-dimensional (0D) drug delivery and drug sensors, this investigation examines the possibilities of the 0D C36 fullerene for drug delivery and the detection of the anticancer drug chlormethine (CHL), the overabundance of which poses a significant threat to living organisms. This study employs density functional theory and ab initio molecular dynamics (AIMD) simulations (AIMD) to evaluate and gain insights into the interaction mechanisms between pristine C36 fullerene, metal-metalloid (MM)-modified C36 fullerene (with Al, Fe, and B), and the anticancer drug CHL. It is observed that in the gas phase, the CHL drug molecule adsorbs onto the fullerenes in the following order: B-C36 > Fe-C36 > Al-C36 > C36. However, when considering the solvent effect, the adsorption energy of the CHL drug molecule on B-C36 increases, indicating chemisorption behavior. This implies that B-C36 could be a promising candidate for drug delivery applications, particularly for the CHL anticancer drug. In contrast, the adsorption energy of the CHL drug molecule on Fe-C36 decreases with the presence of the solvent, resulting in intermediate physisorption. Due to its minimal recovery time, excellent sensing response, intermediate physisorption, and shorter interatomic distance compared to C36 and Al-C36 fullerenes, Fe-C36 is well-suited as a drug sensor for CHL. AIMD simulations demonstrate that the B-C36/CHL and Fe-C36/CHL complexes are well-equilibrated and highly stable in the aqueous phase at 300 and 310 K respectively, with no evidence of bond breakage or formation. The structural stability observed, even with temperature fluctuations, indicates that the electrostatic interactions are robust enough to maintain cohesion of the fragments.

Залежність дисторсії ґраток від температури в сплаві CrCoNiFeMn

The dependence of the average lattice distortion on temperature in the multicomponent alloy CrCoNiFeMn was investigated by computer simulation. The features of this dependence are related to the temperature dependences of interatomic distances and elastic moduli. These dependences are resulted from the anharmonicity of the interaction between atoms, i.e. the asymmetry of the interatomic potential function relative to its minimum. There are such dependences of interatomic distances and elastic moduli for the atoms of the components inside the alloy CrCoNiFeMn on temperature, each of which lies between the corresponding dependencies for the pure component and the alloy and is similar to them, while corresponding atomic size misfit and elastic modulus misfit result in lattice distortion which increases with temperature and can compensate for shear modulus decrease. Thus, it can explain the compensation of shear modulus decrease with increasing temperature, which is actually observed in experiments, where there is a “plateau” of the temperature dependence of the yield strength. This confirms the hypothesis that such compensation can depend only on the atom displacement as a result of thermal vibrations, which leads to a shift in the equilibrium position of atoms and thermal expansion of the material when the temperature rises. Keywords: lattice distorsion, solid solution, temperature, multicomponent alloy.