Modeling of the diffusion process in three-component alloys by the monte-carlo method
The molecular dynamics method for a representative volume of a substance makes it possible to calculate the trajectories of atoms in time intervals of the order of 1 ns, which does not allow studying such slow processes as diffusion. This problem can be solved using the Monte Carlo method, which is successfully applied to the study of processes controlled by diffusion, for example, order-disorder phase transitions in alloys or diffusion bonding of dissimilar metals through an interlayer. The overwhelming majority of works are performed for binary alloys, while in practice alloys with a large number of components are widely used. This paper presents a theoretical model that allows modeling of the diffusion processes in three-component alloys controlled by the vacancy mechanism, in the hard sphere approximation. The expression for calculation of the potential energy of the alloy is given, which is specified for the case of a completely disordered alloy. The difference of the alloy energy and its energy in the disordered state is expressed in terms of the ordering energy and order parameters. The proposed model is applicable for crystal lattices of any dimension. An example of its use for the three-component A2BC stoichiometry alloy, whose atoms occupy the nodes of a two-dimensional square lattice, is given.
Keywords
alloy,
diffusion,
metal,
сплав,
Monte Carlo method,
диффузия,
металл,
метод Монте-КарлоAuthors
| Khalikov A.R. | Ufa State Aviation Technical University | khalikov.albert.r@gmail.com |
| Sharapov E.A. | OOO Bashneft Polyus | ufa_usinsk@mail.ru |
| Korznikova E.A. | Ufa State Aviation Technical University; Institute for Metals Superplasticity Problems of RAS | elena.a.korznikova@gmail.com |
| Potekaev A.I. | Siberian Physical-Technical Institute at Tomsk State University; National Research Tomsk State University | potekaev@spti.tsu.ru |
| Starostenkov M.D. | I.I. Polzunov Altai State Technical University | genphys@mail.ru |
| Galieva E.V. | Institute for Metals Superplasticity Problems of RAS | galieva_elvina_v@mail.ru |
| Dmitriev S.V. | Institute for Metals Superplasticity Problems of RAS; National Research Tomsk State University | dmitriev.sergey.v@gmail.com |
Всего: 7
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