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"Chemical triangle", which represents intermediate bond types and basic homo-and heteronuclear chemical compounds (ChC). Figures in parentheses indicate C C of some chemical bonds.
Source publication
Physico-chemical principles of universal methodology of controlling a structure and properties of metallic and nonmetallic, primarily organic and inorganic, substances and materials are examined. The aim of the methodology developed is to determine the relationships between chemical composition, as well as type of bond between elements of electroni...
Contexts in source publication
Context 1
... chemical bonds are characterised by three components and therefore occupy the area of CT (e.g. Mg 3 Sb 2 , figure 2). However, for convenient presentation of various binary heteronuclear chemical compounds (like oxides, nitrides, carbides, etc.) they are located within the CT on additional dotted axes parallel to the right side of CT ( figure 2). ...
Context 2
... 3 Sb 2 , figure 2). However, for convenient presentation of various binary heteronuclear chemical compounds (like oxides, nitrides, carbides, etc.) they are located within the CT on additional dotted axes parallel to the right side of CT ( figure 2). Chemical bonds cannot be found at the bottom and right sides of CT, as well as at M and I vertices (this is why these sides are shown as dotted lines) due to the fact that C C cannot be 0. ...
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Citations
... To date, there are methods for both quantum-mechanical evaluation of chemical bonds [4][5][6][7][8][9][10][11][12] and traditional ones -using the electronegativity of its constituent elements [2,3,[12][13][14][15][16][17]. Studies by various authors indicate the mixed nature of the chemical bond, as well as the relevance and practical significance of quantifying the contribution of its various components to the structure and specific properties of substances for predicting possible ways to optimize them . ...
... Calculation of chemical bond components (CC -covalent character, CM -metallic character, CIionic character) of element-oxygen (E-O) was carried out by the method described in [2,11,13,17,30]. ...
... Calculation of chemical bond components (CC -covalent character, CM -metallic character, CIionic character) for element-oxygen was carried out according to the method described and tested in [2,3,[11][12][13][14][15][16][17]. This method is based on the use of a unified model of chemical bonding and refined values of electronegativity of chemical elements [2,3,15]. ...
The paper shows the possibility of using such quantitative characteristics of the element-oxygen chemical bond as the covalent character, metallic character and ionic character in substances to select a set of technological methods and develop a technology for nanomodification of natural bentonite aluminosilicates. The research results showed that thermal activation of bentonite at 200, 300, 380 and 400 °C with different modes of isothermal exposure (15, 30, 60, 120 minutes) does not significantly affect the efficiency of its modification with silicon (SS) and aluminum (AS) oxide nanoparticles, estimated by the increment of the compressive strength and the adsorption index for methylene blue. Obtaining a 46 % aqueous suspension of bentonite and modifying it with silicon and aluminum oxide nanoparticles followed by ultrasonic treatment after standing decreases the particle size by more than 4 times, which is a promising technological solution for improving the performance properties of ceramics, molding mixtures, adsorbents and other materials based on bentonite from various deposits.
... Development of this model is based on the need to take into account the mixed nature of chemical bonds of elements in any substance or material, since these bonds are intermediate between its three varieties (covalent, metallic and ionic). The solution to this subtask was presented by the authors in the form of the total wave function of collectivised electrons (CE), taking into account the contribution of two or three chemical components (covalent character -CK, metallic character -CM and ionic character -CI) in a specific homo-(formula 1) or heteronuclear (formula 2) bond [8][9][10][11]: ...
... Methods have also been developed for calculating the bond components using electronegativity, ionisation potentials, and quantum-chemical calculations [8][9][10][11]. Then, depending on the prevailing component of chemical bond in 1a) sublevel of a materials' structure (Table 1), options for the organisation of subsequent structural levels (molecular or non-molecular, nano-, meso-and macrostructure) of metallic and polymer materials are evaluated. ...
... The natural change in structure and properties of substances with changes in their composition and chemical bond characteristics upon transition along the left and right sides, as well as the area between them, from the bottom up (from the vertices M and I to the vertex C) is illustrated (Fig. 1) by [4][5][6][7][8][9][10][11][17][18][19]: ...
Modern scientific foundation for the unification of methods of control and analysis of structural features and practically important properties of various metallic and non-metallic polymeric, ceramic materials are considered. Within the framework of improving materials' control and analysis methods through taking into account the effects of chemical elemental composition on their structure and properties, a new fundamental approach was developed. This method, unlike others, is applicable to both metals and non-metals, and implies considering the impact of both the composition and the type of chemical bonding on structure and properties of materials. This was done on the basis of a unified multilevel classification of structure of metallic and non-metallic materials, the use of a unified model and system of chemical bonds and compounds, which allowed evaluating the effect of mixed types of chemical bonds on characteristics of their multilevel structure and properties.
... Diferentes materiais podem ser formados por átomos do mesmo elemento, arranjados de formas diferentes devido ao tipo de ligação química presente (PADILHA, 2000). As ligações são classificadas em dois grupos: primárias (interatômicas) e secundárias (intermoleculares) (PADILHA, 2000;SIROTKIN;SIROTKIN, 2018) Vale ressaltar, que nem todos os defeitos são maléficos aos materiais, em se tratando dos semicondutores, a inserção de impurezas em pequenos espaços (ato de dopagem), pode contribuir para o adequado funcionamento de aparatos microeletrônicos em circuitos integrados tais como de computadores e calculadoras. Outras disposições quanto a adição de impurezas se deve: ao melhoramento no comportamento mecânico, aumento de condução elétrica e térmica, aumento da capacidade de absorção de energia até a ruptura (tenacidade), além de aumento na resistência a corrosão (CALLISTER; RETHVISCH, 2016). ...
... Diferentes materiais podem ser formados por átomos do mesmo elemento, arranjados de formas diferentes devido ao tipo de ligação química presente (PADILHA, 2000). As ligações são classificadas em dois grupos: primárias (interatômicas) e secundárias (intermoleculares) (PADILHA, 2000;SIROTKIN;SIROTKIN, 2018) Vale ressaltar, que nem todos os defeitos são maléficos aos materiais, em se tratando dos semicondutores, a inserção de impurezas em pequenos espaços (ato de dopagem), pode contribuir para o adequado funcionamento de aparatos microeletrônicos em circuitos integrados tais como de computadores e calculadoras. Outras disposições quanto a adição de impurezas se deve: ao melhoramento no comportamento mecânico, aumento de condução elétrica e térmica, aumento da capacidade de absorção de energia até a ruptura (tenacidade), além de aumento na resistência a corrosão (CALLISTER; RETHVISCH, 2016). ...
... At the same time, it is this level, depending on the prevailing type of chemical bond (characterized by the level and nature of localization -delocalization of collectivized electrons in the inter-nuclear space), that determines, further, the difference in subsequent micro-, meso-and macrostructural levels and sublevels (molecular and nanostructured) and final properties (conductor or dielectric, hard or elastic, etc.) of structure. Therefore, the practical significance of revealing the fundamental physicochemical principles that determine the influence of the type of chemical bond on structure and properties of materials is an extremely important scientific area of modern research [1][2][3][4][5][6]. ...
... Practical significance of the generalized physico-chemical principles is that for the first time the fundamentals were laid, which allow systematic investigation of patterns of the complex effect of change in elemental composition and type of chemical bonding on transformation of the multi-level structure and properties of various metallic and non-metallic substances and materials, including [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15][16][17][18]: ...
In the present work, in the framework of solving the problem of obtaining a new generation of materials with a set of properties not inherent in traditional metal and non-metal types, the practical necessity of developing a unified approach to designing their structure and properties is substantiated. Within the framework of the paradigm of multi-level structural organization of materials, based on a single model of chemical bonding, a generalization of physicochemical prrinciples was carried out, revealing the unity of nature and the causes of differences in the structure and properties of metallic and non-metallic substances and materials. Through the effects of the ratio of the components of the chemical homo - or heteronuclear interaction of the elements of the fine microstructure of substances and materials on the differences in subsequent levels of the structure (molecular and non-molecular, etc.) and properties (conductor-dielectric, ductile, elastic or fragile and hard, etc.) of metals and nonmetals the practical significance of the scientific approach developed in the work was shown.
... This allows us to consider the proposed common reference frame as a system application of energy approach that is recently being used in material science. Russian materials scientist Dr. Sirotkin from the Kazan University (Russia) laid the foundation 10,11 for the possibility of creating such an approach. They created the simple adequate method of calculation of metallicity, covalence, and ionicity degrees for homogeneous and heterogeneous interatomic bonds. ...
... If = k 1 o , then the system of Eqs. (1)(2)(3)(4)(5)(6)(7)(8)(9) is reduced to the system of equations proposed by Sirotkin 10,11 . For homonuclear bonds, it is generally thought that the ion component of the bond is absent 13 . ...
To the best of our knowledge, the general approach of designing alloys with specified mechanical properties does not exist. This is due to the unresolved problem of analysing the set of heterogeneous variables that affect the mechanical properties along its production line from the smelting of the alloy to the manufacture of the final product. Here, we show that in principle this problem can be solved by analysing all the strengthening mechanisms in a common reference frame with reference to the single factor namely, the generalized degree of metallicity and covalence, which characterizes the entire interatomic bonds in all phases of the alloy. Such factors are able to reflect the results of hardening by various mechanisms because of the correlation with the mechanical properties. From the energy view point, these factors correspond to the proportion of the metallic and covalent bonds energy in the total energy of all chemical bonds in the alloy. Based on the approach being developed, we considered a method for predicting new doping systems for dispersively strengthening aluminum alloys according to the criterion of a given strength and have considered the methodology of optimizing chemical composition in steel smelting which is used for mass production of parts according to the criterion of the desired mechanical properties obtained due to solid solution hardening.
... The solution of the aim set in the present work is based on a unified model of chemical bonding, comprising its covalent, metallic and ionic types, as well as the methods developed by the authors for quantifying each of these components in homo-and heteronuclear bonds [3][4][5][6][7][8][9][10][11][12][13]. ...
Within the unified model of chemical bonding and methods of quantitative assessment of components of mixed chemical interaction between the elements in compounds, developed by the authors, a new approach was developed to assess the structural and energy characteristics of substances and fuels. It comprises establishing a correlation between the difference of bonds’ chemical components of reactants and end products. Changes in the chemical bond components affect such characteristics of chemical reactions as the heat of formation of the reaction products, their redox properties, whether reaction is endoor exothermic, as well as the heat of fuel combustion reactions. This approach is an additional reserve for improving the methods for assessing the energy characteristics of fuels and increasing the efficiency of energy production technologies.
It was shown that sustainable power and mechanical engineering relies primarily on chemical transformation of matter, since a chemical substance (in the form of homo- and heteronuclear compounds of elements) is the most accessible type of substance on Earth. As a result, low-, oligo- and high-molecular and non-molecular (metallic and ionic) chemicals and products (fuels, polymers, alloys, glasses, etc.) are primary raw materials for production of thermal and electrical energy, as well as materials needed for alternative energy production. It was noted that the main drawback of the modern expert system for assessing the energy properties of substances used as fuels is not taking into account the influence of the chemical bond type on its energy and energy characteristics of fuels in general. It was shown that the solution to this problem is possible through the use of the unified model of chemical bond of elements, which considers any chemical bond as an overlay (resonance) of a 100% covalent bond with either metal or metal and ionic components, with a subsequent assessment of the effect of each of them on total energy of the mixed bond. This model is the fundamental basis of the System of chemical bonds and compounds (SCBC) in the form of the “Chemical Triangle”. The possibility of using the “Chemical Triangle” as a modern intellectual basis for digital systematization and creation of a database of energy characteristics of various substances based on homo- and heteronuclear compounds of elements was shown. A computer database was developed to assess the complex impact of composition and chemical bond type on its energy characteristics, structure and properties of substances and materials.
