РОЗРАХУНОК РОЗПОДІЛУ ГУСТИНИ МІЖАТОМНОГО ПОТЕНЦІАЛУ У СТРУКТУРНІЙ ОДИНИЦІ РЕЧОВИНИ
Journal Title: Математичне моделювання - Year 2018, Vol 1, Issue 1
Abstract
THE CALCULATION OF INTERATOMIC POTENTIAL DENSITY DISTRIBUTION IN THE STRUCTURAL UNITS OF MATTER Evfimko K.D., Mochalov A.A., Shapoval N.А., Koval S.S. Abstract Introduction.Theoretical study of the physical properties of matter at the nano and micro level, is an urgent task of modern science: currently computing capabilities allow to develop new methods for studying the physical properties of solids at the micro level, as well as directly to investigate the interatomic interaction. One of these methods is the method of structural units, which can be used to study and predict the physical properties of materials [1—6]. Methods of calculating density. As the simplest structure will consider the cubic structural unit whose atoms are arranged in crystal lattice parameters with a×b×c. Interatomic force and constant of the interatomic bonds are linked with an interatomic potential relations. We divide the amount of the structural units in the elementary volumes . We assume that the resulting value in interatomic potential of each point of the structural unit amount P (x, y, z) is a superposition of all atoms potentials included in the structural unit. Conclusions. Using the proposed method of calculating the density of interatomic interaction potential in the structural unit allows the Schrödinger equation for calculating the particle density, particle flow over time at a given point of the structural unit. Knowing the value of potential at this point and using these expressions allows to investigate the physical properties of a material consisting of structural units of data. Given that a particle can involve (in a broad sense): electrons, phonons, photons. Accordingly, electrons characterize conductivity, phonons - heat distribution in the structural unit (i.e., thermal conductivity), photons - light dissemination. Changing the integral value of the interatomic interaction potential characterizes the deformation of the structural unit, stationary distribution and local stiffness coefficient allows for explaining high-frequency currents in the surface layer of the metal, the phenomenon of diffusion in metals etc. References [1] Mochalov A.A. Studies temperature properties of a solid at the micro level by using the method of structural units [Text] / Mochalov A.A., Gaіsha A.A., Evfimko K.D. // Journal of nano and electronic physics. Vol. 6 № 4, 04040 (4cc) (2014) [2] Mochalov A.A. Investigation of thermal conductivity characteristics of a structural unit of solid [Text] / Mochalov A.A. Evfimko K.D., Shapoval N.A. // Mathematical modelling – № 2. – 2013. – P. 29–32. [3] Mochalov A.A. Methods of calculating the coefficient of stiffness of the interatomic bonds on the basis of experimental voltage waveform [Text] / Mochalov A.A., Gaіsha А.А. // Journal of nano and electronic physics. Vol. 1 № 1, 0101 (1) (2012) [4] Mochalov A.A.The dynamics of the solid structural units deformation from external influence[Text] / Mochalov A.A., Gaіsha А.А., Evfimko K.D. // Journal of nano and electronic physics. Vol. 1 № 1, – 2009 P. 70–79. [5] Mochalov A.A. Dependence of the Morse potential parameters of temperature and pressure[Text] / Mochalov A.A., Evfimko K.D., Gaіsha A.A. // Мetal and metal casting of Ukraine. – № 11/12, – 2009 – P. 64–66. [6] Mochalov A.A. Theoretical and experimental approach in the study of the substance parameters [Text] / Mochalov A.A., Evfimko K.D., Gaіsha A.A. // Мetal and metal casting of Ukraine. – № 4. – 2010 P. 45–47. [7] Mochalov A.A. Physics course [Text] / Mochalov A.A. // Vol. 1 – Nikolaev, 2008. 566 p.
Authors and Affiliations
К. Д. Євфимко, О. О. Мочалов, Н. О. Шаповал, С. С. Коваль
Keywords
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- EP ID EP297233
- DOI 10.31319/2519-8106.1(38)2018.129530
- Views 59
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