Statistical calculations of tracer and intrinsic diffusion coefficients in concentrated alloys and estimates of microscopic parameters of diffusion from experimental data

Vaks, V. G.; Stroev, A. Yu.; Pankratov, I. R.; Khromov, K. Yu.; Zabolotskiy, A. D.; Журавлев, И. А.

doi:10.1080/14786435.2015.1040096

Cited by 7 publications

(1 citation statement)

References 44 publications

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“…defect jumps of a particular type. Knowing defect energies and migration barriers around an isolated impurity, the diffusion process can be described theoretically using the classical theories by Darken [5] or Manning [6] and their developments, such as analytical multifrequency models [7,8], a statistical treatment of local configurations using flexible self-consistent mean field theory [9], or the master equation [10]. Alternatively, one can use Monte Carlo (MC) methods to model the defect path through the alloy [11e14].…”

Section: Introductionmentioning

confidence: 99%

Specific features of defect and mass transport in concentrated fcc alloys

2016

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a b s t r a c tDiffusion and mass transport are basic properties that control materials performance, such as phase stability, solute decomposition and radiation tolerance. While understanding diffusion in dilute alloys is a mature field, concentrated alloys are much less studied. Here, atomic-scale diffusion and mass transport via vacancies and interstitial atoms are compared in fcc Ni, Fe and equiatomic NieFe alloy. High temperature properties were determined using conventional molecular dynamics on the microsecond timescale, whereas the kinetic activation-relaxation (k-ART) approach was applied at low temperatures. The k-ART was also used to calculate transition states in the alloy and defect transport coefficients. The calculations reveal several specific features. For example, vacancy and interstitial defects migrate via different alloy components, diffusion is more sluggish in the alloy and, notably, mass transport in the concentrated alloy cannot be predicted on the basis of diffusion in its pure metal counterparts. The percolation threshold for the defect diffusion in the alloy is discussed and it is suggested that this phenomenon depends on the properties and diffusion mechanisms of specific defects.

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Section: Introductionmentioning

confidence: 99%

Specific features of defect and mass transport in concentrated fcc alloys

2016

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Vacancy diffusion in multi-principal element alloys: The role of chemical disorder in the ordered lattice

Thomas

Patala

2020

Acta Materialia

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KineCluE: A kinetic cluster expansion code to compute transport coefficients beyond the dilute limit

Schuler

Messina

Nastar

2020

Computational Materials Science

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This paper introduces the KineCluE code that implements the self-consistent mean-field theory for clusters of finite size. Transport coefficients are obtained as a sum over cluster contributions (in a cluster expansion formalism), each being individually computed with KineCluE. This method allows for the calculation of these coefficients beyond the infinitely dilute limit, and is an important step in bridging the gap between dilute and concentrated approaches. Inside a finite volume of space containing the components of a given cluster, all kinetic trajectories are accounted for in an exact manner. The code, written in Python, adapts to a wide variety of systems, with various crystallographic structures (possibly under strain), defects and solute amount and types, and various jump mechanisms, including collective ones. The code also features a set of useful tools, such as the sensitivity study routine that allows for the identification of the most important jump frequencies to get accurate transport coefficients with minimum computational cost. PROGRAM SUMMARYProgram Title: KineCluE (KINEtic CLUster Expansion) Licensing provisions: LGPL Programming language: Python 3.6 Nature of problem: Providing a general method for computing transport coefficients from atomic jump frequencies, taking into account kinetic correlations.Solution method: The program relies on the selfconsistent mean field (SCMF) theory. The system is described in terms of lattice sites, defects and jump mechanisms. The first part of the code translates the diffusion problem for such system into an analytical linear eigenvalue problem. The second part of the code assigns numerical values to each analytical variable and then solves the linear problem.

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Statistical calculations of tracer and intrinsic diffusion coefficients in concentrated alloys and estimates of microscopic parameters of diffusion from experimental data

Cited by 7 publications

References 44 publications

Specific features of defect and mass transport in concentrated fcc alloys

Specific features of defect and mass transport in concentrated fcc alloys

Vacancy diffusion in multi-principal element alloys: The role of chemical disorder in the ordered lattice

KineCluE: A kinetic cluster expansion code to compute transport coefficients beyond the dilute limit

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