Corrosion informatics: an integrated approach to modelling corrosion

Abstract

Materials informatics is based on the integration of tools for generating, classifying, analysing and disseminating knowledge in the domain of materials science and engineering, a subset of which includes corrosion science. The purpose of integration is to decrease costs and time associated with research and development. In the context of corrosion, it is proposed that informatics can produce superior decision making tools, decrease risks of failure and improve asset management. An integrated approach is necessary for corrosion because of the multiphysics nature of its contributing mechanisms that include processes at the megascale, materials deformation, electrochemical reactions and fluid dynamics. A hierarchy is introduced that combines models from these subdisciplines with models at more fundamental scientific levels (thermodynamics, microstructural, quantum mechanical and density functional theory/atomistics) and methods for treating uncertainty (Bayesian inference, Monte Carlo and reliability methods). To demonstrate the multiphysics approaches currently available for corrosion prediction, applications are drawn from the recent literature and categorised by topic: general corrosion, localised corrosion and passivity, environmentally assisted cracking, and coatings and inhibitors. Opportunities for integration in each of these subthemes are suggested. Some remarks concerning the integration of probabilistic with deterministic models are made because of the importance of attaching uncertainties to the predictions made by corrosion models, and applying a time-invariant scientific approach to the interpretation of a time-dependent historical record. Finally, a strategy for implementing the integrated approach to corrosion modelling is presented, under the name 'corrosion informatics'.

Integrated computational materials engineering of corrosion resistant alloys

“…25 Strategies to harness these modeling techniques for the purpose of corrosion resistance need to integrate these tools together, while maintaining dialog with experimental work and field experience for the purposes of information sharing, verification and validation. 26 ICME is a modern systems-based approach to designing materials, including both composition and processing parameters, that meet a specific need for performance by linking computational materials models across multiple length scales. 27 The ICME approach, provided the availability of robust databases, can readily predict many properties for an alloy based on tools such as CALculation of PHAse Diagrams (CALPHAD) 28 and Density Functional Theory (DFT).…”

“…An analysis of the literature indicates that the ICME approach can be deconstructed into four categories of effort as shown in Table 1. 26 The scientific models that describe the underlying phenomenology behind materials performance fall into the second category of effort in Table 1. Science-based modeling techniques that have been applied to elucidate phenomenology related to corrosion include: (a) DFT to compute reaction kinetic parameters such as the nudged elastic band, 32 dimer methods 33 and molecular dynamics; 34 (b) applications of quantum chemical methods to compute solute-surface interactions; 35 (c) development of ensemble Monte Carlo methods in the quasi-harmonic approximation to produce Gibbs free energies; 36 (d) computation of diffusion coefficients and kinetics of solid state reactions; 37 (e) thermodynamic models to infer phase stability, solubility limits and surface segregation; 38 and (f) direct simulation through atomistic modeling of speciation and surface reactions.…”

Atomistic modeling of electrocatalysis: Are we there yet?

“…Indeed, in certain cases the impact of the electric double layer on such reactions has been evidenced. (3)(4)(5) The major efforts for understanding electrified interfaces is devoted to batteries (6,7) and electrocatalysis, (8,9) with the more historical applications in metal-plating and corrosion (10)(11)(12) being more sparse, despite enormous economic importance (corrosion generates costs of ~3% of the gross-domestic-product). (13) For batteries, the aim is to extend the cyclability of Li batteries and improve their safety via reduced dendrite formation propensity.…”

Corrosion Behavior of LENS Deposited CoCrMo Alloy Using Bayesian Regularization-Based Artificial Neural Network (BRANN)

“…Corrosion is a key challenge for improving metallic material's reliability and life cycle. The selection of alloys and metals for structural components depends largely on the physical and mechanical properties, but their corrosion resistance cannot be ignored [1,2]. Cobalt-chromium-Molybdenum (CoCrMo) alloy is known for its remarkable corrosion resistance and hardness that is especially utilized in the fabrication of medical equipment [3].…”