Evaluation of diffusion mechanisms in NiAl by embedded-atom and first-principles calculations

Mishin, Y.; Lozovoi, A.Y.; Alavi, Ali

doi:10.1103/physrevb.67.014201

Cited by 77 publications

(77 citation statements)

References 40 publications

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“…In addition, the effect of thermal expansion on the diffusion process was studied by varying the lattice expansion that was concerned with varying the lattice constant by Finnis et al 11 and Mishin et al 12 They explored some properties in oxidation of bimetal such as NiAl. They evaluated the diffusion mechanisms in NiAl by embedded-atom and first-principles calculations.…”

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confidence: 99%

First-principles study of interstitial diffusion of oxygen in nickel chromium binary alloy

Kim

Shin

Jung

et al. 2012

Applied Physics Letters

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The first-principles calculations of the diffusion processes of oxygen in pure Ni and Ni-Cr binary alloy are conducted to understand the oxidation behavior of nickel base alloys. The cohesive energy, insertion energy of atomic oxygen, and vacancy formation energy in nickel are calculated and compared with experimental data. The activation energies of oxygen are also calculated. The results show agreement with previous work for the oxygen diffusion in pure nickel. However, the calculated activation energy for the diffusion of oxygen in Ni-Cr binary alloy showed lower values than that in nickel because of the limitations of the current calculation model.

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mentioning

confidence: 99%

First-principles study of interstitial diffusion of oxygen in nickel chromium binary alloy

Kim

Shin

Jung

et al. 2012

Applied Physics Letters

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“…Since in our model a constant concentration of divacancies is maintained, on Arrhenius plots only one point corresponds to real values, since the concentration of divacancies also depends on temperature. Therefore, the values of the coefficient of self-diffusion were recalculated taking into account the energy of formation of the divacancy taken from [12]. Based on the data presented in Figure 6, the activation energies of self-diffusion for atoms of both kinds and the pre-exponential factors are calculated.…”

Section: Resultsmentioning

confidence: 99%

“…This feature of ordered systems presupposes the more complex diffusion mechanisms in such systems. Several mechanisms are being discussed that attempt MIE-2017 to describe diffusion in structures of type B2: the triple-defect mechanism, the sixjump-cycle mechanism, the divacancy mechanisms, the ASB mechanism [2][3][4][5][7][8][9][10][11][12].…”

Section: Introductionmentioning

confidence: 99%

Simulation of Vacancy and Atom Migration in B2 Type Structures

Belobraga

Nazarov

2018

Kms

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The diffusion mechanism in ordered systems should ensure the conservation of longrange order in the arrangement of atoms. However, despite the large number of theoretical and experimental papers devoted to this issue, the diffusion mechanisms in such systems havenot been established to date. Earlier in our works a variant of the mechanism is suggested that ensures the fulfillment of the above-mentioned condition, and the obtained barrier values for which are of lower values than other known mechanisms. In addition, it is noted in these papers that for a wide temperature range vacancies move in a tied state jumping on the different sublattices. Therefore, the bi-vacancy diffusion mechanism with jump atoms to vacancies from the second coordination sphere is considered.A model based on the Kinetic Monte Carlo and a set of programs for studying the migration of bivacancies and atoms in B2-type structures have been developed.

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“…Among these structures, B2 (CsCl-type, Pm-3m) is the most stable one both at ambient and very high pressure at room temperature. 30,32 So in present work, we treat B2 as the unique phase, from which the melting of NiAl takes place within the whole range of pressure of interest. We investigated in detail the melting properties of B2-NiAl under compression, and the results are expected to be helpful for understanding the high pressure behavior of NiAl alloy.…”

Section: Introductionmentioning

confidence: 99%

Molecular dynamics simulations of the melting curve of NiAl alloy under pressure

2014

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The melting curve of B2-NiAl alloy under pressure has been investigated using molecular dynamics technique and the embedded atom method (EAM) potential. The melting temperatures were determined with two approaches, the one-phase and the two-phase methods. The first one simulates a homogeneous melting, while the second one involves a heterogeneous melting of materials. Both approaches reduce the superheating effectively and their results are close to each other at the applied pressures. By fitting the well-known Simon equation to our melting data, we yielded the melting curves for NiAl: 1783(1 + P/9.801)0.298 (one-phase approach), 1850(1 + P/12.806)0.357 (two-phase approach). The good agreement of the resulting equation of states and the zero-pressure melting point (calc., 1850 ± 25 K, exp., 1911 K) with experiment proved the correctness of these results. These melting data complemented the absence of experimental high-pressure melting of NiAl. To check the transferability of this EAM potential, we have also predicted the melting curves of pure nickel and pure aluminum. Results show the calculated melting point of Nickel agrees well with experiment at zero pressure, while the melting point of aluminum is slightly higher than experiment.

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Evaluation of diffusion mechanisms in NiAl by embedded-atom and first-principles calculations

Cited by 77 publications

References 40 publications

First-principles study of interstitial diffusion of oxygen in nickel chromium binary alloy

First-principles study of interstitial diffusion of oxygen in nickel chromium binary alloy

Simulation of Vacancy and Atom Migration in B2 Type Structures

Molecular dynamics simulations of the melting curve of NiAl alloy under pressure

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