РОЗВИТОК АЛГОРИТМУ ОПИСУ МІЖАТОМНОЇ ВЗАЄМОДІЇ В РОЗПЛАВАХ НА ОСНОВІ ЗАЛІЗА З АТОМАМИ ВПРОВАДЖЕННЯ

Abstract

The aim of this work is to develop an algorithm for calculating the parameters of interatomic interaction in melts in the presence of introduction atoms. Along with high-cost research methods, which make it possible to obtain temperature and concentration dependences of the structure-sensitive properties of melts (density, viscosity, electrical resistance, etc.), and with diffraction methods of research (X-ray, electron and neutronography using synchrotron or magnetic-brake, X-ray radiation) theoretical research (using computer modeling methods) is less expensive and complements other research methods. Conducting a short analysis of aspects of modern quasicrystallinic theories of the structure of metallic melts. Since the proposition that liquid metal materials have a hereditary structure of their crystalline state, an analysis of the concepts of interstitial atoms (hydrogen, oxygen, nitrogen, boron, carbon) for iron-based melts is made. The proposed structures of unit cells for hydrides, oxides, nitrides, borides and cementite of iron-containing melts. The existing methodology was developed by the employees of the ISI NASU on the basis of the concept of directed chemical bonding, which assumes the structure of the structure of metal melts with the composition of various atoms by the type of substitution. The internuclear distance and other integral and portion parameters are calculated using the system of equations for pair interactions of different and identical atoms in the unit cell of the structure in the first coordination (short-range order) and second (long-range order of their arrangement) spheres. The need arose to introduce an additional (third) coordination sphere of interaction for ordering interstitial atoms in iron-based melts. A method of theoretical assessment has been developed and the expediency of taking into account the differences from the existing concepts (according to the theory of Ye.V. Prikhodko) on the structure formation of metal melts with intrusion elements for further modeling of alloying and microalloying processes is shown. An algorithm for recalculating the parameters of interatomic interaction is proposed. The expediency is confirmed by an increase in the accuracy of the ratio of calculated and experimental data on the mechanical properties of steels for welding purposes.