Monte Carlo Simulation of Diffusion Processes in Three-Component Alloys

Khalikov, A. R.; Sharapov, Evgeny A.; Korznikova, Elena A.; Potekaev, A. I.; Старостенков, М. Д.; Galieva, Elvina

doi:10.1007/s11182-019-01765-1

Cited by 7 publications

(5 citation statements)

References 24 publications

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“…A B c c + = . As we see from (5), the energy of the structure under consideration is uniquely determined by the coordination numbers i N , ordering energies ( ) i ω , and also parameters i α , which, in fact, are the Cowley short-range order parameters.…”

Section: General Relations and Description Of The Diffusion Mechanismmentioning

confidence: 99%

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Simulation of Thermal Cooling Curves in the Process to Ordering Alloys by the Monte Carlo Method

Khalikov

2021

DDF

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An algorithm is proposed for constructing curves of thermal cooling and ordering kinetics with a monotonic decrease in temperature for alloys to stoichiometric composition. Modeling is carried out by the Monte Carlo method in the model of a rigid crystal lattice and pair interatomic interactions. The application of the algorithm is illustrated by the example to a square lattice, taking into account interatomic interactions in the first two coordination spheres for alloys with the composition AB, A3B, and A3B5. The proposed model makes it possible to calculate individual sections of the phase diagrams to the state for binary alloys.

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Section: General Relations and Description Of The Diffusion Mechanismmentioning

confidence: 99%

“…Binary alloys of stoichiometric compositions are used in technology as structural and functional materials, which arouses increased interest among researchers [1][2][3][4][5][6]. An important issue in the study of stoichiometric binary alloys is the evolution to the structure during heat treatment.…”

Section: Introductionmentioning

confidence: 99%

Simulation of Thermal Cooling Curves in the Process to Ordering Alloys by the Monte Carlo Method

Khalikov

2021

DDF

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“…It is important to quantify the degree of ordering and the content of segregations. In this section, the order parameters for ternary alloys derived in [37] are reproduced for the sake of the readers. In addition, a new result is presented-the derivation of the parameters that determine the proximity of the alloy to decomposition into pure components.…”

Section: Order Parameters For Ternary Alloymentioning

confidence: 99%

“…One of the ways to predict the properties of intermetallic phases is computer modeling of the structure of alloys, which allows to reveal undesirable structural states for a given alloy prior to experiment. Various computational methods can be used, for example, molecular dynamics (MD) [31], phase-field [32], finite element [33], Monte Carlo [34][35][36][37] and others methods. Diffusion processes have also been modeled in frame of two-dimensional continuum model [38].…”

Section: Introductionmentioning

confidence: 99%

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Simulation of Diffusion Bonding of Different Heat Resistant Nickel-Base Alloys

et al. 2020

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Currently, an important fundamental problem of practical importance is the production of high-quality solid-phase compounds of various metals. This paper presents a theoretical model that allows one to study the diffusion process in nickel-base refractory alloys. As an example, a two-dimensional model of ternary alloy is considered to model diffusion bonding of the alloys with different compositions. The main idea is to divide the alloy components into three groups: (i) the base element Ni, (ii) the intermetallic forming elements Al and Ti and (iii) the alloying elements. This approach allows one to consider multi-component alloys as ternary alloys, which greatly simplifies the analysis. The calculations are carried out within the framework of the hard sphere model when describing interatomic interactions by pair potentials. The energy of any configuration of a given system is written in terms of order parameters and ordering energies. A vacancy diffusion model is described, which takes into account the gain/loss of potential energy due to a vacancy jump and temperature. Diffusion bonding of two dissimilar refractory alloys is modeled. The concentration profiles of the components and order parameters are analyzed at different times. The results obtained indicate that the ternary alloy model is efficient in modeling the diffusion bonding of dissimilar Ni-base refractory alloys.

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The role of the atom-atomic interactions depth on the metallic nanofilms structure evolution

Andrukhova,

Lomskikh

et al. 2024

E3S Web of Conf.

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Stochastic methods of modeling slow–moving processes controlled by diffusion make it possible to analyze the order-disorder phase transitions. The features of the kinetics of these transformations can also be identified due to these methods. Most of the investigations were made for binary alloys, taking into account the interaction of atoms in the first two coordination spheres. There is evidence that in real alloys the influence of the interatomic potential trimming radius is significant. The computer simulation results from the process of isothermal annealing of a binary metal nanofilm by a vacancy mechanism at various temperatures and the extent of the interatomic potential are presented. It has been established that with an increase in the extent of interatomic interaction potential, effects similar to those of temperature disordering a ear.

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Monte Carlo Simulation of Diffusion Processes in Three-Component Alloys

Cited by 7 publications

References 24 publications

Simulation of Thermal Cooling Curves in the Process to Ordering Alloys by the Monte Carlo Method

Simulation of Thermal Cooling Curves in the Process to Ordering Alloys by the Monte Carlo Method

Simulation of Diffusion Bonding of Different Heat Resistant Nickel-Base Alloys

The role of the atom-atomic interactions depth on the metallic nanofilms structure evolution

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