Monte Carlo simulations of copper precipitation in dilute iron-copper alloys during thermal ageing and under electron irradiation

Soisson, Frédéric; Barbu, A.; Martin, G.

doi:10.1016/1359-6454(95)00447-5

Cited by 204 publications

(161 citation statements)

References 30 publications

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“…[32] for a recent review). The first model is the so-called saddle-point energy model (also known as 'cut-bond' model in [11]) [10,18,40]. The activation energy is given by:…”

Section: Kinetic Monte Carlo Simulationmentioning

confidence: 99%

“…These summations can be computed using the ABVI formulas described in section 2.1. The saddle-point energy E XY SP is generally taken to be a constant [18], or is computed as a special sum of bond energies of the jumping atom at the saddle point:…”

Section: Kinetic Monte Carlo Simulationmentioning

confidence: 99%

“…Neglecting SIA (as well as mixed interstitial) involvement in solute transport can often be justified when interstitial diffusion is orders of magnitude faster than that of vacancies, and-as importantly-occurs in a (quasi) one-dimensional manner. This results in a point defect imbalance when SIAs reach defect sinks on time scales that are much shorter than those associated with vacancy motion, leaving vacancies as the sole facilitators of atomic transport [18,23]. However, in certain cases interstitials play an important role in mediating solute diffusion, and their effect can no longer be dismissed when formulating global energy models for solute transport.…”

Section: Introductionmentioning

confidence: 99%

“…ABV models are also of interest in irradiated materials, to study non-equilibrium phenomena such as radiation enhanced diffusion and segregation, and indeed have been applied numerous times in irradiation damage scenarios [11,[18][19][20][21].…”

Section: Introductionmentioning

confidence: 99%

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A generalized Ising model for studying alloy evolution under irradiation and its use in kinetic Monte Carlo simulations

Huang

Marian

2016

J. Phys.: Condens. Matter

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We derive an Ising Hamiltonian for kinetic simulations involving interstitial and vacancy defects in binary alloys. Our model, which we term 'ABVI', incorporates solute transport by both interstitial defects and vacancies into a mathematically-consistent framework, and thus represents a generalization to the widely-used ABV model for alloy evolution simulations. The Hamiltonian captures the three possible interstitial configurations in a binary alloy: A-A, A-B, and B-B, which makes it particularly useful for irradiation damage simulations. All the constants of the Hamiltonian are expressed in terms of bond energies that can be computed using first-principles calculations. We implement our ABVI model in kinetic Monte Carlo simulations and perform a verification exercise by comparing our results to published irradiation damage simulations in simple binary systems with Frenkel pair defect production and several microstructural scenarios, with matching agreement found.

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“…[32] for a recent review). The first model is the so-called saddle-point energy model (also known as 'cut-bond' model in [11]) [10,18,40]. The activation energy is given by:…”

Section: Kinetic Monte Carlo Simulationmentioning

confidence: 99%

Section: Kinetic Monte Carlo Simulationmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

A generalized Ising model for studying alloy evolution under irradiation and its use in kinetic Monte Carlo simulations

Huang

Marian

2016

J. Phys.: Condens. Matter

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“…Following the suggestion of Reference 21, we use the term MFRT here. KMC methods can be applied to objects (OKMC [22][23][24] ), events (EKMC [25,26] ), or atoms (AKMC [27][28][29][30][31][32][33][34][35][36] ) in a specific volume. Both KMC and MFRT can be globally defined as coarse-grained models, because atoms are not explicitly treated in either except in the atomistic (or lattice) KMC, i.e., the AKMC.…”

Section: From the Primary Damage To Experimentally Resolvable Defectsmentioning

confidence: 99%

Modeling Microstructure and Irradiation Effects

Becquart

Domain

2010

Metall Mater Trans A

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This article gives an overview of the strategy followed nowadays to model the evolution of metallic alloy microstructures under irradiation. For this purpose, multiscale approaches are very often used, which rely on modeling techniques appropriate to each time and space scale. The main methods used are ab-initio calculations, classical molecular dynamics (MD), kinetic Monte Carlo (KMC), mean field rate theory (MFRT), and dislocation dynamics (DD). These methods are briefly presented along with some of their typical uses and main drawbacks. Some examples are provided of the typical information obtained with each of the techniques.

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Homogeneous Second‐Phase Precipitation

Wagner

Kampmann²,

Voorhees

2013

Materials Science and Technology

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The sections in this article are Introduction General Considerations General Course of an Isothermal Precipitation Reaction Thermodynamic Considerations–Metastability and Instability Decomposition Mechanisms: Nucleation and Growth versus Spinodal Decomposition Thermodynamic Driving Forces for Phase Separation Experimental Techniques for Studying Decomposition Kinetics Microanalytical Tools Direct Imaging Techniques Scattering Techniques Experimental Problems Influence of Quenching Rate on Kinetics Distinction of the Mode of Decomposition Precipitate Morphologies Experimental Results Factors Controlling the Shapes and Morphologies of Precipitates Early Stage Decomposition Kinetics Cluster‐Kinetics Approach Classical Nucleation–Sharp Interface Model Time‐Dependent Nucleation Rate Experimental Assessment of Classical Nucleation Theory Non‐Classical Nucleation–Diffuse Interface Model Distinction Between Classical and Non‐Classical Nucleation Diffusion‐Controlled Growth of Nuclei from the Supersaturated Matrix The Cluster‐Dynamics Approach to Generalized Nucleation Theory Spinodal Theories The Philosophy of Defining a ‘Spinodal Alloy' —Morphologies of ‘Spinodal Alloys' Monte Carlo Studies Coarsening of Precipitates General Remarks The LSW Theory of Coarsening Extensions of the Coarsening Theory to Finite Precipitate Volume Fractions Other Approaches Towards Coarsening Influence of Coherency Strains on the Mechanism and Kinetics of Coarsening–Particle Splitting Numerical Approaches Treating Nucleation, Growth and Coarsening as Concomitant Processes General Remarks on the Interpretation of Experimental Kinetic Data of Early Decomposition Stages The Langer and S chwartz Theory ( LS Model) and its Modification by K ampmann and W agner ( MLS Model) The Numerical Model ( N Model) of K ampmann and W agner ( KW ) Decomposition of a Homogeneous Solid Solution General Course of Decomposition Comparison Between the MLS Model and the N Model The Appearance and Experimental Identification of the Growth and Coarsening Stages Extraction of the Interfacial Energy and the Diffusion Constant from Experimental Data Decomposition Kinetics in Alloys Pre‐Decomposed During Quenching Influence of the Loss of Particle Coherency on the Precipitation Kinetics Combined Cluster‐Dynamic and Deterministic Description of Decomposition Kinetics Self‐Similarity, Dynamical Scaling and Power‐Law Approximations Dynamical Scaling Power‐Law Approximations Non‐Isothermal Precipitation Reactions Acknowledgements

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Monte Carlo simulations of copper precipitation in dilute iron-copper alloys during thermal ageing and under electron irradiation

Cited by 204 publications

References 30 publications

A generalized Ising model for studying alloy evolution under irradiation and its use in kinetic Monte Carlo simulations

A generalized Ising model for studying alloy evolution under irradiation and its use in kinetic Monte Carlo simulations

Modeling Microstructure and Irradiation Effects

Homogeneous Second‐Phase Precipitation

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