Information technologies in physical materials science

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Lab team
  1. Molecular dynamics and quantum chemical calculations
  2. Quantum molecular dynamics
  3. Theory of Quantum Mechanics/Molecular Mechanics (KM/MM)
  4. Computer modeling of physical properties of materials at the atomic and molecular level using molecular dynamics and Monte Carlo methods
  5. Statistical physics
  6. Thermodynamics
  7. Machine learning
  8. Neural networks
  9. Evolutionary algorithms
  10. The evolutionary search for materials
  11. Metadynamics
  12. X-ray diffraction analysis
  13. Cluster analysis
Anatolii Mokshin 🥼 🤝
Head of Laboratory
Sergey Demin 🤝
Senior Researcher
Ilnaz Fairushin 🤝
Senior Researcher
Bulat Galimzyanov
Senior Researcher
Anikeev, Sergey Gennadyevich
Sergey Anikeev
Senior Researcher

Research directions

Development of a methodology for computer-aided design of materials

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Development of a methodology for computer-aided design of materials
- reconstruction of effective potentials of interparticle interaction; - development of a methodology for searching for optimal protocols for the preparation of materials with specified (required) physical and mechanical properties based on numerical experiments (molecular dynamics, Monte Carlo, stochastic dynamics, coarse grained MD).

Publications and patents

Abe S., Aganov A.V., Akchurin A.D., Batulin R.G., Belushkin A.V., Bikmaev I.F., Boltakova N.V., Eremin M.V., Eremina R.M., Fishman A.I., Gafurov M.R., Gumarova I.I., Kalachev A.A., Kharintsev S.S., Kiiamov A.G., et. al.
2023-12-25 citations by CoLab: 0
Galimzyanov B.N., Nikiforov G.A., Anikeev S.G., Artyukhova N.V., Mokshin A.V.
Crystals Q2 Q3 Open Access
2023-11-30 citations by CoLab: 3 PDF Abstract
The mechanical characteristics of a monolithic (non-porous) crystalline or amorphous material are described by a well-defined set of quantities. It is possible to change the mechanical properties by introducing porosity into this material; as a rule, the strength values decrease with the introduction of porosity. Thus, porosity can be considered an additional degree of freedom that can be used to influence the hardness, strength and plasticity of the material. In the present work, using porous crystalline NiTi as an example, it is shown that the mechanical characteristics such as the Young’s modulus, the yield strength, the ultimate tensile strength, etc., demonstrate a pronounced dependence on the average linear size l¯ of the pores. For the first time, an empirical equation is proposed that correctly reproduces the dependence of the mechanical characteristics on the porosity ϕ and on the average linear size l¯ of the pores in a wide range of sizes: from nano-sized pores to pores of a few hundred microns in size. This equation correctly takes into account the limit case corresponding to the monolithic material. The obtained results can be used directly to solve applied problems associated with the design of materials with the necessary combination of physical and mechanical characteristics, in particular, porous metallic biomaterials.
Galimzyanov B.N., Tsygankov A.A., Suslov A.V., Lad'yanov V.I., Mokshin A.V.
2023-10-01 citations by CoLab: 5 Abstract
Near the melting temperature, equilibrium bismuth melt is characterized by structural features that are absent in equilibrium monatomic simple liquids. In the present work, the structure of bismuth melt is studied by X-ray diffraction experiments and quantum chemical calculations. The presence of quasi-stable structures in the melt has been found, the lifetime of which exceeds the structural relaxation time of this melt. It is shown that these structures are characterized by a low degree of ordering and spatial localisation. It was found that up to $50$\% of the atoms in the melt can be involved in the formation of these structures. The elementary structural units of these structures are triplets of regular geometry with the characteristic lengths $3.25$ \AA~and $4.7$ \AA~as well as with the characteristic angles $45^{\circ}$ and $90^{\circ}$. The characteristic lengths of these triplets are fully consistent with correlation lengths associated with the short-range order in bismuth melt.
Tsygankov A.A., Galimzyanov B.N., Mokshin A.V.
2023-09-08 citations by CoLab: 2 Abstract
Liquid antimony near the melting temperature has an unusual structure characterized by a shoulder in the radial distribution function and the static structure factor. There is a point of view that stable structures are realized in antimony melt, which are clusters or dimers. However, the stability of these structures has not been previously studied. In the present study, ab-initio molecular dynamics simulations of liquid antimony were performed at a temperature corresponding to the liquid state near the melting temperature and at atmospheric pressure. The local structure of liquid antimony was investigated and the distribution of neighborhood times of atom pairs on different spatial scales was calculated. It was found that liquid antimony contains structural formations in the form of quasi-stable dimers, whose lifetime is longer than the structural relaxation time of the liquid.
Nikiforov G.A., Galimzyanov B.N., Mokshin A.V.
2023-09-08 citations by CoLab: 1 Abstract
Porous materials are widely used in many industries. However, their mechanical properties are inferior to those of their homogeneous non-porous analogues. In the present work, on the example of porous titanium nickelide, we studied the effect of the structure of the solid framework on the mechanical properties of the porous material. A method to improve the mechanical properties by achieving a uniform density profile along the strain direction is considered. It is shown that the uniform distribution of the crystalline matrix along the strain axis does not significantly affect on the mechanical properties of the porous system. The mechanism of pore collapse under compression has been investigated.
Fairushin I.I., Mokshin A.V.
2023-07-31 citations by CoLab: 2 Abstract
In this paper, we present the theoretical formalism describing the collective ion dynamics of the nonideal Coulomb classical one-component plasmas on the basis of the self-consistent relaxation theory. The theory is adapted to account for correlations between the frequency relaxation parameters that characterize the three- and four-particle dynamics and the parameters associated with the two-particle dynamics. The dynamic structure factor spectra and dispersion characteristics calculated for a wide range of wave numbers are in agreement with the molecular dynamics simulation data and the results obtained with the theory of the frequency moments. The proposed formalism reproduces all the features inherent to the Coulomb one-component plasmas and requires only knowledge of the coupling parameter and the information about the structure.
Shabalina A.V., Anikeev S.G., Kulinich S.A., Artyukhova N.V., Vlasov V.A., Kaftaranova M.I., Hodorenko V.N., Yakovlev E.V., Pesterev E.A., Lukyanenko A.V., Volochaev M.N., Pakholkina S., Mamazakirov O., Stolyarov V.V., Mokshin A.V., et. al.
2023-05-15 citations by CoLab: 3 PDF Abstract
TiNi alloys are very widely used materials in implant fabrication. When applied in rib replacement, they are required to be manufactured as combined porous-monolithic structures, ideally with a thin, porous part well-adhered to its monolithic substrate. Additionally, good biocompatibility, high corrosion resistance and mechanical durability are also highly demanded. So far, all these parameters have not been achieved in one material, which is why an active search in the field is still underway. In the present study, we prepared new porous-monolithic TiNi materials by sintering a TiNi powder (0–100 µm) on monolithic TiNi plates, followed by surface modification with a high-current pulsed electron beam. The obtained materials were evaluated by a set of surface and phase analysis methods, after which their corrosion resistance and biocompatibility (hemolysis, cytotoxicity, and cell viability) were evaluated. Finally, cell growth tests were conducted. In comparison with flat TiNi monoliths, the newly developed materials were found to have better corrosion resistance, also demonstrating good biocompatibility and potential for cell growth on their surface. Thus, the newly developed porous-on-monolith TiNi materials with different surface porosity and morphology showed promise as potential new-generation implants for use in rib endoprostheses.
Galimzyanov B.N., Doronina M.A., Mokshin A.V.
2023-05-01 citations by CoLab: 7 Abstract
The Young’s modulus E is the key mechanical property that determines the resistance of solids to tension/compression. In the present work, the correlation of the quantity E with such characteristics as the total molar mass M of alloy components, the number of components n forming an alloy, the yield stress σy and the glass transition temperature Tg has been studied in detail based on a large set of empirical data for the Young’s modulus of different amorphous metal alloys. It has been established that the values of the Young’s modulus of metal alloys under normal conditions correlate with such a mechanical characteristic as the yield stress as well as with the glass transition temperature. As found, the specificity of the “chemical formula” of alloy, which is determined by molar mass M and number of components n, does not affect on elasticity of the material. The machine learning algorithm identified both the quantities M and n as insignificant factors in determining E. A simple non-linear regression model is obtained that relates the Young’s modulus with Tg and σy, and this model correctly reproduces the experimental data for metal alloys of different types. This obtained regression model generalizes the previously presented empirical relation E≃49.8σy for amorphous metal alloys.
Shabalina A.V., Anikeev S.G., Kulinich S.A., Artyukhova N.V., Vlasov V.A., Kaftaranova M.I., Hodorenko V.N., Yakovlev E.V., Pesterev E.A., Lukyanenko A.V., Volochaev M.N., Pakholkina S.A., Mamazakirov O., Stolyarov V.V., Mokshin A.V., et. al.
2023-04-25 citations by CoLab: 0 Abstract
TiNi alloys are very widely used materials for implant fabrication. When applied as rib replacement, they are required to be manufactured as combined porous-monolithic structure, ideally with a thin porous part well-adhered to its monolithic substrate. Additionally, good biocompatibility, high corrosion resistance and mechanical durability are also highly demanded. So far, all these parameters were not achieved in one material, which is why active search in the field is still underway. In the present work, we prepared new porous-monolithic TiNi materials by sintering a TiNi powder (0-100 µm) on monolithic TiNi plates followed by surface modification with high-current pulsed electron beam. The obtained materials were evaluated by a set of surface and phase analysis methods, after which their corrosion resistance and biocompatibility (hemolysis, cytotoxicity, and cell viability) were evaluated. Finally, cell growth tests were conducted. In comparison with flat TiNi monolith, the newly-developed materials were found to have better corrosion resistance, also demonstrating good biocompatibility and potential for cell growth on their surface. Thus, the newly-developed porous-on-monolith TiNi materials with different surface porosity and morphology show promise as potential new-generation implants for rib endoprostheses.
Galimzyanov B.N., Doronina M.A., Mokshin A.V.
Metals Q1 Q2 Open Access
2023-04-21 citations by CoLab: 4 PDF Abstract
The development and implementation of the methods for designing amorphous metal alloys with desired mechanical properties is one of the most promising areas of modern materials science. Here, the machine learning methods appear to be a suitable complement to empirical methods related to the synthesis and testing of amorphous alloys of various compositions. In the present work, a method is proposed a method to determine amorphous metal alloys with mechanical properties closest to those required. More than 50,000 amorphous alloys of different compositions have been considered, and the Young’s modulus E and the yield strength σy have been evaluated for them by the machine learning model trained on the fundamental physical properties of the chemical elements. Statistical treatment of the obtained results reveals that the fundamental physical properties of the chemical element with the largest mass fraction are the most significant factors, whose values correlate with the values of the mechanical properties of the alloys, in which this element is involved. It is shown that the values of the Young’s modulus E and the yield strength σy are higher for amorphous alloys based on Cr, Fe, Co, Ni, Nb, Mo and W formed by the addition of semimetals (e.g., Be, B, Al, Sn), nonmetals (e.g., Si and P) and lanthanides (e.g., La and Gd) than for alloys of other compositions. Increasing the number of components in alloy from 2 to 7 and changing the mass fraction of chemical elements has no significantly impact on the strength characteristics E and σy. Amorphous metal alloys with the most improved mechanical properties have been identified. In particular, such extremely high-strength alloys include Cr80B20 (among binary), Mo60B20W20 (among ternary) and Cr40B20Nb10Pd10Ta10Si10 (among multicomponent).
Khusnutdinoff R.M., Khairullina R.R., Beltyukov A.L., Sterkhova I.V., Suslov A.A., Ladyanov V.I., Mokshin A.V.
2023-04-01 citations by CoLab: 0 Abstract
The study examines local structural features, microscopic dynamics, and transport properties of an equilibrium and supercooled nickel melt. A comprehensive study of the corresponding physical properties of the nickel melt was carried out with large-scale molecular dynamics studies, X-ray diffraction experiments, and torsional vibration viscometry. Good agreement was obtained between the results of X-ray diffraction analysis of an equilibrium nickel melt and the results of molecular dynamics simulation for various EAM potentials and experimental neutron diffraction data. It has been established that in liquid nickel, the contribution of pair correlation entropy to the excess configuration entropy is $$\sim $$ 60% in the high temperature region and $$\sim $$ 80% near and below the melting point. Good agreement was found between the simulation results for the transport characteristics (self-diffusion and viscosity coefficients) of the nickel melt in a wide temperature range and the available experimental data and viscometry results. It is shown that the simulation results obtained with all considered interatomic interaction potentials are correctly reproduced by the modified Stokes–Einstein relation obtained using Rosenfeld scale transformations.
Galimzyanov B.N., Doronina M.A., Mokshin A.V.
2023-04-01 citations by CoLab: 0 Abstract
Large-scale molecular dynamics simulation is used to study the mechanical properties of amorphous Ni62Nb38 at the temperature 300 K determined at uniaxial compression and tensile deformation. The stress–strain curves, Young’s modulus, yield strength, and fracture strength are obtained for this system. A relationship between the Young’s modulus and the yield strength is observed for the first time and obeys the same empirical linear law for metallic glasses of other compositions. It is shown that the mechanical properties of amorphous Ni62Nb38 alloy are higher than those of metallic glasses of other compositions.
Anikeev S.G., Kaftaranova M.I., Hodorenko V.N., Ivanov S.D., Artyukhova N.V., Shabalina A.V., Kulinich S.A., Slizovsky G.V., Mokshin A.V., Gunther V.E.
2023-03-14 citations by CoLab: 6 PDF Abstract
Alloys based on TiNi are widely used in various fields of technology and medicine. In the present work, we report on the preparation of TiNi-alloy-based wire with the shape-memory effect, which was used for compression clips for surgery. The composition and structure of the wire and its martensitic and physical–chemical properties were studied using SEM, TEM, optic microscopy, profilometry, mechanical tests, etc. The TiNi alloy was found to consist of B2 and B19′ and secondary-phase particles of Ti2Ni, TiNi3 and Ti3Ni4. Its matrix was slightly enriched in Ni (50.3 at.% of Ni). A homogeneous grain structure was revealed (an average grain size of 19 ± 0.3 μm) with equal quantities of grain boundaries of special and general types. The surface oxide layer provides improved biocompatibility and promotes the adhesion of protein molecules. Overall, the obtained TiNi wire was concluded to exhibit martensitic, physical and mechanical properties suitable for its use as an implant material. The wire was then used for manufacturing compression clips with the shape-memory effect and applied in surgery. The medical experiment that involved 46 children demonstrated that the use of such clips in children with double-barreled enterostomies permitted improvement in the results of surgical treatment.

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420008 г. Казань, ул. Кремлевская 16а, Институт физики КФУ
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