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Applied Physics and Mathematics

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INFLUENCE OF INTERATOMIC INTERACTION PARAMETERS ON ORDERING KINETICS AND ENERGY OF TERNARY INTERMETALLICS A3 BC BASED ON FCC LATTICES
A.R. KHALIKOV, S.V. DMITRIEV

The paper studies a statistical model of the three-component alloy A3
BC based on the fcc lattice using the Monte Carlo
method. Particular attention is paid to the parameterization of the interatomic potentials of the alloying component, since
even minor changes in the corresponding constants lead to qualitatively new positions of the boundaries of structural
ordering and a revision of the thermodynamic stability of the observed phases. Within the framework of numerical
experiments, the temperature dependences of the ordering coefficient and correlation functions were studied, which made
it possible to identify the multistage evolution of the phase transition and emphasize the critical role of fluctuations in the
near-surface layers of the crystal lattice. The obtained results demonstrate that the proposed model has a high adaptability
to variations in the chemical composition of the alloy and is capable of providing predetermined micro- and macrostructural
characteristics of the developed materials. The practical significance of the study is determined by the possibility of targeted
optimization of wear resistance, corrosion resistance and heat resistance of alloys, which opens up new prospects for the
creation of special structural and functional materials with specified performance properties.
Keywords: Monte Carlo method, alloy microstructure, phase transition, interatomic potentials, thermodynamic stability,
intermetallic compounds, heat-resistant alloys.


DOI: 10.25791/pfim.06.2025.1343

Pp. 03-12.

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