Combined Atomistic and Continuum Simulation of Fracture and Corrosion

Tan, Henry

doi:10.1016/b0-08-043749-4/08048-4

Cited by 6 publications

(10 citation statements)

References 127 publications

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“…Traditional electrochemical, surface analytical and spectroscopic studies only provide integral information on the electrochemical processes that occur at the solid/liquid interfaces, but they do not provide information on local atomistic events and the influence of surface imperfections on the interfacial processes. 12 In addition to such considerations, the MSM should seamlessly link the scales and be as computationally efficient as possible. In a recent review of MSMs in materials science, Elliot 5 noted that there are some promising strategies that are making progress at reducing the computational burden of models, in particular, at the lower scales.…”

Section: New Paradigms For Predictionsmentioning

confidence: 99%

“…There are significant inherent challenges in attempting to link the scales, and these challenges are well understood. 5,12 Elliot 5 and Tan 12 discussed several numerical methods that have been used for such linking at the boundaries of the two domains. In the Numerical strategies section, the present authors discuss the numerical difficulties that must be surmounted before a comprehensive MSM for localised corrosion may be successfully built.…”

Section: Types Of Existing Modelsmentioning

confidence: 99%

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Towards multiscale modelling of localised corrosion

Gunasegaram

Venkatraman

Cole

2013

International Materials Reviews

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Localised corrosion is a cause of unanticipated and sometimes catastrophic failures of equipment, transport vessels and infrastructures. Therefore, the development of modern corrosion-resistant materials and inhibitors by design is both technically and economically attractive. In the coming decades, industrial components will be engineered from molecular structures. This prospect provides the designer with a truly enormous range of choices in design, which is a situation that demands predictive tools that can link molecular structures with the final component performance. In particular, the development of alloys and inhibitors can replace the use of toxic compounds in protecting metal surfaces. To execute a tailored design programme, it is necessary to understand how corrosion and the associated processes occur from the molecular level to the component level and how the overall system behaviour emerges because of the inherent links among different scales. Therefore, in the present work, the literature on theoretical modelling of localised corrosion and related experimentation are reviewed from a multiscale viewpoint. The review addresses (a) the challenges in the theoretical formulation of the important phenomena that influence localised corrosion and (b) the hurdles facing computational methods. It is shown that (i) the existing models lack the resolution to design effective corrosionresistant systems, (ii) the numerical strategies for linking the scales are in a state of evolution and (iii) there are gaps in the experimental characterisation of the corrosion system, particularly at the lower end of the scales. Suggestions are provided towards the construction of a multiscale model (MSM) for localised corrosion.

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Section: New Paradigms For Predictionsmentioning

confidence: 99%

Section: Types Of Existing Modelsmentioning

confidence: 99%

Towards multiscale modelling of localised corrosion

Gunasegaram

Venkatraman

Cole

2013

International Materials Reviews

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“…A more exact approach than specifying the boundary displacements would be to allow for the effect of the internal plasticity by applying a linear boundary solutions obtained using finite elements [36]. The simple LEFM approach used here is an interim step to this and provides a useful baseline to judge the error in the assumption of LEFM boundary conditions.…”

Section: Modelmentioning

confidence: 99%

Molecular dynamic modelling of fatigue crack growth in aluminium using LEFM boundary conditions

White

2012

International Journal of Fatigue

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“…One of the current trends in computational materials science is the drive to forge links between different length and time-scales, as reviewed by, e.g. Curtin & Miller (2003), Miller (2003), Tan (2003) and Liu et al (2004b). In this endeavour, simultaneous atomistic and continuum investigations (e.g.…”

Section: Introductionmentioning

confidence: 99%

Thermomechanical continuum representation of atomistic deformation at arbitrary size scales

Zhou

2005

Proc. R. Soc. A.

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A thermomechanical equivalent continuum (TMEC) theory is developed for the deformation of atomistic particle systems at arbitrary size scales and under fully dynamic conditions. This theory allows continuum interpretation of molecular dynamics (MD) model results and derivation of thermomechanical continuum constitutive properties from MD results under conditions of general macroscopically transient thermomechanical deformations, which are not analysed by statistical mechanics. When specialized to the more specific conditions of non-deforming systems in macroscopic equilibrium, this theory yields certain results that are identical to, or consistent with, the results of statistical mechanics. Coupled thermomechanical continuum equations and constitutive behaviour are derived using MD concepts in a time-resolved manner. This theory is a further advancement from the purely mechanical equivalent continuum (EC) theory developed recently. Within the meaning of classical mechanics, the TMEC theory establishes the ultimate atomic origin of coupled thermomechanical deformation phenomena at the continuum level. The analysis is based on the decomposition of atomic particle velocity into a structural deformation part and a thermal oscillation part. On one hand, balance of momentum at the structural level yields fields of stress, body force, traction, mass density and deformation as they appear to a macroscopic observer. On the other hand, balance of momentum for the thermal motions relative to the macroscopically measured structure yields the fields of heat flux and temperature. These quantities are cast in a manner as to conform to the continuum phenomenological equation for heat conduction and generation, yielding scale-sensitive characterizations of specific heat, thermal conductivity and thermal relaxation time. The structural deformation and the thermal conduction processes are coupled because the equations for structural deformation and for heat conduction are two different forms of the same balance of momentum equation at the fully time-resolved atomic level. This coupling occurs through an inertial force term in each equation induced by the other process. For the structural deformation equation, the inertial force term induced by thermal oscillations of atoms gives rise to the phenomenological dependence of deformation on temperature. For the heat equation, the inertial force term induced by structural deformation takes the phenomenological form of a heat source.

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Combined Atomistic and Continuum Simulation of Fracture and Corrosion

Cited by 6 publications

References 127 publications

Towards multiscale modelling of localised corrosion

Towards multiscale modelling of localised corrosion

Molecular dynamic modelling of fatigue crack growth in aluminium using LEFM boundary conditions

Thermomechanical continuum representation of atomistic deformation at arbitrary size scales

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