PERSPEKTIVNYE MATERIALY
2021, no.9
Prediction of the space group
of perovskite-like compounds
of the composition AII2BIIIB'VO6
N. N. Kiselyova, V. A. Dudarev, A. V. Stolyarenko,
A. A. Dokukin, O. V. Sen`ko, V. V. Ryazanov,
M. A. Vitushko, V. S. Pereverzev-Orlov, E. A. Vaschenko
The prediction of new compounds of the composition AII2BIIIB'VO6 was carried out, the type of distortion of their perovskite-like lattice, the space group were predicted, and the parameters of the crystal lattice of the predicted compounds were estimated. When predicting, only the property values of the chemical elements were used. Programs based on machine learning algorithms for various variants of neural networks, a linear machine, the formation of logical regularities, k-nearest neighbors, support vector machine showed the best results when predicting the type of distortion of a perovskite-like lattice. When evaluating the lattice parameters, the programs based on algorithms for orthogonal matching pursuit and automatic relevance determination regression were the most accurate methods. The accuracy of predictions of the perovskite-like lattice distortion type was no less than 74 %. The accuracy of estimating the lattice linear parameters was within ± 0.0120 – 0.8264 Å, and the accuracy for angles β with monoclinic distortion of the lattice was ± 0.08 – 0.74 deg. The calculations were carried out using systems based on machine learning methods. To evaluate the prediction accuracy, an exam recognition in the cross-validation mode was used for the compounds included in the sample for machine learning. The predicted compounds are promising for the search for new magnetic, thermoelectric and dielectric materials.
Keywords:perovskite, crystal lattice parameter, predicting, machine learning.
DOI: 10.30791/1028-978X-2021-9-5-23
Kiselyova Nadezhda — Baikov Institute of Metallurgy and Materials Sciences of RAS (119334 Moscow, Russia, Leninskii Prospect, 49), Dr Sci (Chem), chief researcher, specialist in the application of information technologies (IT) to chemistry and materials science. E-mail: kis@imet.ac.ru.
Dudarev Victor — Higher School of Economics. National Research University (101000 Moscow, Russia, 20 Myasnitskaya Ulitsa), PhD (Eng), associate professor; Baikov Institute of Metallurgy and Materials Sciences of RAS (119334 Moscow, Russia, Leninskii Prospect, 49), leading researcher, IT specialist. E-mail: vic@imet.ac.ru.
Stolyarenko Andrey — Baikov Institute of Metallurgy and Materials Sciences of RAS (119334 Moscow, Russia, Leninskii Prospect, 49), PhD (Eng), researcher, IT specialist. E-mail: stol-drew@yandex.ru.
Dokukin Aleksandr — Federal Research Center “Computer Science and Control” of RAS (119333 Moscow, Russia, ul. Vavilova, 40), PhD (Phys-Math), senior researcher; Baikov Institute of Metallurgy and Materials Sciences of RAS (119334 Moscow, Russia, Leninskii Prospect, 49), leading researcher, machine learning specialist. E-mail: dalex@ccas.ru.
Sen’ko Oleg — Federal Research Center “Computer Science and Control” of RAS (119333 Moscow, Russia, ul. Vavilova, 40), Dr Sci (Phys-Math), professor, leading researcher, machine learning specialist. E-mail: senkoov@mail.ru.
Ryazanov Vladimir — Federal Research Center “Computer Science and Control” of RAS (119333 Moscow, Russia, ul. Vavilova, 40), Dr Sci (Phys-Math), professor, chief researcher, machine learning specialist. E-mail: rvvccas@mail.ru.
Vitushko Mikhail — A.A. Kharkevich Institute for Information Transmission Problems of the RAS (127051 Moscow, Russia, Bolshoy Karetny per. 19, build.1), researcher, machine learning specialist. E-mail: vit@iitp.ru.
Pereverzev-Orlov Vyacheslav — A.A. Kharkevich Institute for Information Transmission Problems of the RAS (127051 Moscow, Russia, Bolshoy Karetny per. 19, build.1), PhD (Eng), leading researcher, machine learning specialist. E-mail: slavaperor@gmail.com.
Vashchenko Elena — A.A. Kharkevich Institute for Information Transmission Problems of the RAS (127051 Moscow, Russia, Bolshoy Karetny per. 19, build.1), researcher, machine learning specialist. E-mail: vea@iitp.ru.
Reference citing
Kiselyova N.N., Dudarev V.A., Stolyarenko A.V., Dokukin A.A., Sen`ko O.V., Ryazanov V.V., Vitushko M.A., Pereverzev-Orlov V.S., Vaschenko E.A. Prognozirovanie prostranstvennoj gruppy perovskitopodobnyh soedinenij sostava AII2BIIIB'VO6. [Prediction of the space group of perovskite-like compounds of the composition AII2BIIIB¢VO6]. Perspektivnye Materialy — Advanced Materials (in Russ), 2021, no. 9, pp. 5 – 23. DOI: 10.30791/1028-978X-2021-9-5-23
Weakening of neutron and gamma
radiation from radioisotope sources
by material based on modified titanium hydride
R. N. Yastrebinsky, G. G. Bondarenko, A. A. Karnauhov
The paper presents experimental studies of the radiation-protective properties of a material based on a modified titanium hydride with respect to gamma and neutron radiation of point radioisotope sources in barrier and continuous protection geometries. The calculated models of the problem of solving the radiation transfer equation for the Monte Carlo method and a comparative assessment of experimental and calculated results is given. The assessment of the amplitude distribution of gamma radiation in the thickness of the material of protection showed a significant reduction in the power of the equivalent dose of radiation gamma in the energy range of 180 – 250 keV, which is due to the effect of the Compton dispersion. The length relaxation of the dose of γ-radiation in 137Сs by the security material was 4.80 ± 0.18 cm. The length of the density relaxation of fast neutrons from the Pu-α-Be source was 6.20 ± 0.18 cm. Comparative analysis of the experimental and calculated data of the protective properties of the material based on modified titanium hydride In relation to radioisotope sources, showed high convergence of the results obtained and the adequacy of the application of the settlement model of the task for the MCNP program used.
Keywords: titanium hydride, cement composite, radioisotope sources, radiation protection, transfer equations, calculated model.
DOI: 10.30791/1028-978X-2021-9-24-33
Yastrebinsky Roman — Shoukhov Belgorod State Technological University (BSTU named after V.G. Shukhov, 46 Kostyukova ul., Belgorod, 308012, Russian Federation), Dr Sci (Eng), director of the Chemical Institute of Technology, specialist in the field of physics of condensed media, radiation materials, physical and colloid chemistry. E-mail: yrndo@mail.ru.
Bondarenko Gennady — National Research University Higher School of Economics (Moscow), Doctor of Physical and Mathematical Sciences, Professor, Specialist in the field of physics condensed media, radiation materials, physicochemical properties of substances. E-mail: bondarenko_gg@rambler.ru.
Karnukhov Aleksandr —Shoukhov Belgorod State Technological University (BSTU named after V.G. Shukhov, 46 Kostyukova ul., Belgorod, 308012, Russian Federation), graduate student, specialist in the field of physics of condensed media, radiation materials science. E-mail: gamma.control@ya.ru.
Reference citing
Yastrebinsky R.N., Bondarenko G.G., Karnauhov A.A. Oslablenie nejtronnogo i gamma izlucheniya radioizotopnyh istochnikov materialom na osnove modificirovannogo gidrida titana [Weakening of neutron and gamma radiation from radioisotope sources by material based on modified titanium hydride]. Perspektivnye Materialy — Advanced Materials (in Russ), 2021, no. 9, pp. 24 – 33. DOI: 10.30791/1028-978X-2021-9-24-33
Features of damage and modification
of surface layers of Al and its alloys
by powerful energy flows in a plasma focus device
V. N. Pimenov, S. A. Maslyaev
The results of the analysis of damageability and modification of the structural-phase state of the surface layers of aluminum and its alloys by powerful flows of fast high-energy ions and high-temperature plasma in Plasma focus devices, as well as using pulsed laser radiation. Pure Al, an alloy of the Al – Mg – Li system, a duralumin alloy, and a composition of a ceramic coating Al2O3 on an Al substrate are considered. It is shown that in the regime of Al irradiation with a power density of q ≈ 106 – 107 W/cm2 in the nano- and microsecond range of pulse durations, ultrafast crystallization of melted surface layer occurs with the formation of a wavy surface relief and the structural fragments of sub-microcrystalline and nanoscale size. After the action of deuterium plasma flows on a duralumin alloy tube located along the axis of the Plasma focus device a modification of the structural-phase state of the alloy is observed: the initial two-phase state of an αAl-solid solution of copper in aluminum and inclusions of the second phase of CuAl2 became fine-grained and single-phase due to the dissolution of CuAl2 particles in the melt. Irradiation of an alloy of the Al – Mg – Li system containing (wt %) 2 % Li and 5 % Mg at q = 5·106 W/cm2, t = 50 – 100 ns after four pulsed impacts of fast ions and deuterium plasma led to the modification the structural-phase state of the surface layer of the alloy, associated with an increase in the content of magnesium oxide and a decrease in the crystal lattice parameter of the Al-based solid solution. The formation of spherical cavities due to the evaporation of lithium into the internal micropores of the surface layer was also found. The low damage and structural stability of Al2O3 ceramics on an Al substrate under beam-plasma impacts in plasma focus device with a radiation power density q ≤ 108 – 109W/cm2 in the nano- and microsecond range of pulse duration is noted. At the same time, the Al2O3/Al composition was unstable to pulsed laser radiation in the free-running mode (q = 105 – 106 W/cm2, t = 0.7 ms) and Q-switch mode (q = 107 – 108W/cm2, t = 80 ns). In both cases the coating peeled off from the substrate.
Keywords:aluminum-based alloys, Plasma focus device, high-temperature plasma, high-energy ions, surface damageability, surface modification.
DOI: 10.30791/1028-978X-2021-9-34-52
Pimenov Valeriy — Baikov Institute of Metallurgy and Material Science RAS (49 Leninskii Prospect, Moscow 119334, Russia), Dr Sci (Phys-Math), head of laboratory, specialist in the field of radiation and space materials science. E-mail:pimval@mail.ru.
Maslyaev Sergey — Baikov Institute of Metallurgy and Material Science RAS (49 Leninskii Prospect, Moscow 119334, Russia), PhD, senior research worker, specialist in the field of radiation and space materials science. E-mail: maslyaev@mail.ru.
Reference citing
Pimenov V.N., Maslyaev S.A. Osobennosti povrezhdaemosti i modificirovaniya poverhnostnyh sloev alyuminiya i ego splavov moshchnymi potokami energii v ustanovke Plazmennyj fokus [Features of damage and modification of surface layers of Al and its alloys by powerful energy flows in a plasma focus device]. Perspektivnye Materialy — Advanced Materials (in Russ), 2021, no. 9, pp. 34 – 52. DOI: 10.30791/1028-978X-2021-9-34-52
Fabrication of cobalt ferrite/piezoelectric
composite particles for the use as
magnetoelectric elements in bone implants
S. A. Tikhonova, Xieyu Xu, P. V. Evdokimov,
V. I. Putlayev, D. A. Kozlov, A. V. Garshev,
P. F. Milkin, D. M. Zuev, А. К. Kiseleva, Ya. Yu. Filippov
Bone implants capable to create an electrical stimulus for bone tissue regeneration under the influence of an external magnetic field are considered. A promising method for generating local electric fields is the use of magnetoelectric (multiferroic) micro- and nanoparticles, being polarized under the action of an external magnetic field, creating electric fields comparable in amplitude to endogenous ones. Of practical interest are composite magnetoelectric particles consisting of a ferrimagnetic core and a piezoelectric shell brought into close mechanical contact. The paper presents the results of modeling the magnetoelectric effect in a composite particle, fabrication of composite particles with cobalt ferrite as a magnetostrictive core, and considers the issues of the chemical interaction of phases.
Keywords: bone implant, electrical stimulus, magnetoelectric composites, ferrimagnetic materials, piezoelectric materials, cobalt ferrite, barium titanate, sodium-potassium niobate, chemical interaction.
DOI: 10.30791/1028-978X-2021-9-53-67
Tikhonova Snezhana —Lomonosov Moscow State University, Department of Materials Science (119991, Moscow, Leninski Gori, 1, bd.73, GSP-1, MSU, Chemistry Department), PhD student, field of interests – additive manufacturing and hybrid biomaterials. E-mail:
kurbatova.snezhana@yandex.ru.
Xieyu Xu — Lomonosov Moscow State University, Department of Materials Science (119991, Moscow, Leninski Gori, 1, bd.73, GSP-1, MSU, Chemistry Department), PhD student, field of interests – computer simulation, materials science in electrochemistry. E-mail:
xxyxuxieyu@gmail.com.
Evdokimov Pavel — Lomonosov Moscow State University, Chemistry Department (119991, Moscow, Leninski Gori, 1, bd.3, GSP-1, MSU, Chemistry Department), junior researcher, field of interests – chemistry of inorganic materials. E-mail: pavel.evdokimov@gmail.com.
Putlayev Valery — Lomonosov Moscow State University, Chemistry Department (119991, Moscow, Leninski Gori, 1, bd.3, GSP-1, MSU, Chemistry Department), PhD (Chem), associated professor, expert in chemistry of inorganic materials. E-mail: valery.putlayev@gmail.com.
Kozlov Danil — Lomonosov Moscow State University, Department of Materials Science (119991, Moscow, Leninski Gori, 1, bd.73, GSP-1, MSU, Chemistry Department), PhD student, field of interests – solid state chemistry, electron microscopy. E-mail: danilko_zlov@mail.ru.
Garshev Alexey — Lomonosov Moscow State University, Chemistry Department (119991, Moscow, Leninski Gori, 1, bd.3, GSP-1, MSU, Chemistry Department), PhD (Chem), senior researcher, expert in analysis of inorganic materials. E-mail: garshev@inorg.chem.msu.ru.
Milkin Pavel — Lomonosov Moscow State University, Department of Materials Science (119991, Moscow, Leninski Gori, 1, bd.73, GSP-1, MSU, Chemistry Department), PhD student, field of interests – bioceramics and composites. E-mail: p.a.milkin@gmail.com.
Zuev Dmitrii — Lomonosov Moscow State University, Department of Materials Science (119991, Moscow, Leninski Gori, 1, bd.73, GSP-1, MSU, Chemistry Department), PhD student, field of interests – inorganic and hybrid biomaterials. E-mail: zuev.dmitri@gmail.com.
Kiseleva Anna — Lomonosov Moscow State University, Department of Materials Science (119991, Moscow, Leninski Gori, 1, bd.73, GSP-1, MSU, Chemistry Department), student, field of interests – bioceramics and composites. E-mail: anyatca@yandex.ru.
Filippov Yaroslav — Lomonosov Moscow State University, Institute of Mechanics (119991, Moscow, Leninski Gori, 1, GSP-1, MSU, Institute of Mechanics), senior researcher, field of interests – mechanics of ceramic and composite materials. E-mail: filippovya@gmail.com.
Reference citing
Tikhonova S.A., Xu Xieyu, Evdokimov P.V., Putlayev V.I., Kozlov D.A., Garshev A.V.,
Milkin P.F., Zuev D.M., Kiseleva А.К., Filippov Ya.Yu. Sintez kompozitnyh chastic ferrit kobal'ta/p'ezoelektrik dlya ispol'zovaniya v kachestve magnitoelektricheskih elementov v kostnyh implantatah [Fabrication of cobalt ferrite/piezoelectric composite particles for the use as magnetoelectric elements in bone implants]. Perspektivnye Materialy — Advanced Materials (in Russ), 2021, no. 9, pp. 53 – 67. DOI: 10.30791/1028-978X-2021-9-53-67
Technology of obtaining nanocomposites
for sorption purification of aqueous media
T. S. Kuznetsova, I. V. Burakova, T. V. Pasko,
A. E. Burakov, A. V. Melezhik, E. S. Mkrtchyan,
A. V. Babkin, E. A. Neskoromnaya, A. G. Tkachev
The paper presents a technique for obtaining a universal composite nanomaterial for effective sorption water purification from pollutants of various chemical nature. The proposed material is a nanocomposite based on reduced graphene oxide modified with a functional organic component — polyaniline, which also includes oxidized carbon nanotubes as a structure former. The use of polyaniline makes it possible to significantly increase the activity and sorption capacity of the developed graphene material. The authors were developed a number of nanocomposites, which differ in the final stage of the pre-prepared hydrogel technology: drying in air (drying oven), freeze drying, drying under supercritical conditions (supercritical fluid — isopropyl alcohol). In addition, the effect of carbonization as an additional stage (T= 800 °C, argon) was studied in the article. The materials surface morphology was evaluated using scanning electron microscopy. The specific surface area and the parameters of the porous space were determined by nitrogen adsorption. The materials specific surface area increases depending on the choice of drying technology for the initial hydrogel (drying oven — 80 m2/g → freeze drying — 180 m2/g → supercritical drying — 290 m2/g), and also increases after the carbonization stage and reaches a value of ~ 350 m2/g. The nanocomposites sorption capacity to the organic dyes (methylene blue (MB) and solar yellow (SY)), as well as to heavy metals (for example, zinc ions) was determined. It was found that the value of MB sorption is up 1380 to 1800 mg/g, for SY — up 159 to 300 mg/g, for zinc — up 31 to 230 mg/g. At the same time, the sample processed under supercritical conditions, followed by carbonization, were shown the best characteristics.
Keywords:graphene oxide, carbon nanotubes, polyaniline, hydrogel, aerogel, freeze drying, supercritical drying, adsorption, organic dyes, heavy metals, kinetics.
DOI: 10.30791/1028-978X-2021-9-68-78
Kuznetsova Tat`yana — Tambov State Technical University (392000, Tambov, ul. Leningradskaya, 1), graduate student, specialist in the field of adsorption technologies. E-mail: kuznetsova-t-s@yandex.ru.
Burakova Irina — Tambov State Technical University (392000, Tambov, ul. Leningradskaya, 1), PhD, associated professor, specialist in the field of adsorption technologies and carbon nanomaterials synthesis. E-mail: iris_tamb68@mail.ru.
Pasko Tatyana — Tambov State Technical University (392000, Tambov, ul. Leningradskaya, 1), PhD, associated professor, specialist in the field of adsorption technologies and carbon nanomaterials synthesis. E-mail: tpasko@yandex.ru.
Burakov Alexander — Tambov State Technical University (392000, Tambov, ul. Leningradskaya, 1), PhD, associated professor, specialist in the field of adsorption technologies and carbon nanomaterials synthesis. E-mail: m-alex1983@yandex.ru.
Melezhik Alexander — Tambov State Technical University (392000, Tambov, ul. Leningradskaya, 1), PhD, senior researcher, specialist in the synthesis of carbon nanomaterials. E-mail: nanocarbon@rambler.ru.
Mkrtchyan Elina — Tambov State Technical University (392000, Tambov, ul. Leningradskaya, 1), graduate student, specialist in adsorption technologies and carbon nanomaterials synthesis. E-mail: elina.mkrtchyan@yandex.ru.
Babkin Alexander — Tambov State Technical University (392000, Tambov, ul. Leningradskaya, 1), PhD, senior lecturer, specialist in the field of adsorption technologies and carbon nanomaterials synthesis. E-mail: flex_trol@mail.ru.
Neskoromnaya Elena — Tambov State Technical University (392000, Tambov, ul. Leningradskaya, 1), PhD, senior lecturer, specialist in the field of adsorption technologies and carbon nanomaterials synthesis. E-mail: lenok.n1992@mail.ru.
Tkachev Aleksey — Tambov State Technical University (392000, Tambov, ul. Leningradskaya, 1), Dr Sci (Eng), professor, head of the department “Equipment and Technologies of Nanoproduct Manufacture”, specialist in the synthesis of carbon nanomaterials. E-mail: nanotam@yandex.ru.
Reference citing
Kuznetsova T.S., Burakova I.V., Pasko T.V., Burakov A.E., Melezhik A.V., Mkrtchyan E.S., Babkin A.V., Neskoromnaya E.A., Tkachev A.G. Tekhnologiya polucheniya nanokompozitov dlya sorbcionnoj ochistki vodnyh sred [Technology of obtaining nanocomposites for sorption purification of aqueous media]. Perspektivnye Materialy — Advanced Materials (in Russ), 2021, no. 9, pp. 68 – 78. DOI: 10.30791/1028-978X-2021-9-68-78
Hybrid carbon-hydrocarbon structure
S. A. Eremin, N. O. Kudryashova, I. A. Leontiev,
Y. M. Yashnov
A new hybrid carbon-hydrocarbon structure was discovered after pumping a gas mixture of methane and hydrogen through 314 – 400 µm synthetic diamond powder. The experiment was carried out on the microwave plasmachemical installation designed for deposition of polycrystalline diamond films. The main parameters during the experiment were the following: the power of the microwave generator 3,5 kW, the flow rate of hydrogen 400 ml/min, methane 20 ml/min, the pressure in the reactor chamber 63 torr. The gas mixture was pumped at pressure drop of 13 torr. The diamond powders were placed in molybdenum cups inserted into a copper pedestal. In the gaps between the diamond particles of the surface layer unidirectional thread-like structures (length 100 – 500 μm, diameter 2 μm) were found, some of which ended in spherical formations (average diameter 18 μm). Such a composition of thread-like structures and spherical formations was called “dandelion” one. Raman spectroscopy was performed to examine the nature of these formations. The thread-like structure was determined as monocrystalline graphite. The surface of the spherical formation was represented by spindle-shaped structures of nanocrystalline graphite (length 2 μm, thickness 200 nm) and nanodiamond grains with trans-polyacetylene chains [C2H2]n.
Keywords:carbon, diamond, CVD, hybrid carbon-hydrocarbon structure, nanodiamond, nanographite, graphite, threadlike graphite, trans-polyacetylene.
DOI: 10.30791/1028-978X-2021-9-79-84
Eremin Sergey — LLC TWINN (Moscow, 117216, Feodosiyskaya st., Building 1, building 30), postgraduate student, research engineer, specialist in the field of superhard and refractory materials. E-mail: yeryominsa@mail.ru.
Kudryashova Nataliya — LLC TWINN (Moscow, 117216, Feodosiyskaya st., Building 1, building 30), engineer, specialist in the field of scanning electron microscopy. E-mail: nataliyaokudryashova@gmail.com.
Leontiev Igor — LLC TWINN (Moscow, 117216, Feodosiyskaya st., Building 1, building 30), General director, PhD (Eng), specialist in the field of diamond synthesis from the gas phase. E-mail: igleontiev@mail.ru.
Yashnov Yuri — LLC TWINN (Moscow, 117216, Feodosiyskaya st., Building 1, building 30), theoretical physicist, PhD (Phys-Math), specialist in the field of plasma physics. Died 02.03.2019.
Reference citing
Eremin S.A., Kudryashova N.O., Leontiev I.A., Yashnov Y.M. Gibridnaya uglerod-uglevodorodnaya struktura [Hybrid carbon-hydrocarbon structure]. Perspektivnye Materialy — Advanced Materials (in Russ), 2021, no. 9, pp. 79 – 84. DOI: 10.30791/1028-978X-2021-9-79-84
