Integrated Computational Materials Engineering Research Articles

Integrated computational materials engineering for advanced materials: A brief review

After developing the simulation-based design approach of materials for decades, computational materials science/engineering present the power in accelerating the discoveries and the applications of novel advanced materials through a digital-twin design paradigm of integrated computational materials engineering (ICME). While the short goals of ICME are almost accomplished, those long goals are on the right way, highlighting the concept/strategy of materials by design. In this brief review, the recent frameworks of data-driven ICME in the last two years are discussed, presenting key aspects of principles, benchmarks, standards, databases, platforms and toolkits via various case studies. The author and his collaborators display a routine of data-driven ICME utilized in the investigations of Mg alloys through integrating the high-throughput first-principles calculations and the CALPHAD approach. It is highlighted that the bonding charge density could not only provide an atomic and electronic insight into the physical nature of chemical bond of pure elements, alloys, metal melts, oxides and semiconductors, surface and interfaces, but also reveal the fundamental solid-solution strengthening/embrittlement mechanism and the grain refinement mechanism, paving a path in accelerating the development of advanced materials. It is believed that the combinations of high-throughput multi-scale computations and fast experiments/manufacturing will build the advanced algorithms in the development of a promising digital fabricating approach to overcome the present and future challenges, illuminating the way toward the digital-twin intelligent manufacturing era.

ICME guided property design: Room temperature hardness in cemented carbides

The potential change in EU regulations may affect the traditional W-C-Co based cemented carbides industry and a methodology is required to accelerate the materials development with alternative binders. This work presents the ICME (Integrated Computational Materials Engineering) framework and the improved models that will enable tailor-made materials design of cemented carbides. The cemented carbide hardness is one of the key properties of the composites and here its close relation to the binder composition is in focus. Modeling the influence of alternative binder materials on the hardness of cemented carbides offers a way to optimize the composite properties of prospective binder candidates virtually, thereby reducing the development time and costs drastically compared to a classical trial-and-error method. The outline of a genetic algorithm is presented and the integration of the required models and tools, that are, or will become, available within this ICME framework, are presented.

An ICME Framework for Incorporating Bulk Residual Stresses in Rotor Component Design

Integrated Computational Materials Engineering (ICME) is an emerging discipline that aims to integrate computational materials science tools into a holistic system that can accelerate materials development, transform the engineering design optimization process, and unify design and manufacturing. A team of aerospace Original Equipment Manufacturers (OEMs) and suppliers have executed a critical program to address the United States Air Force (USAF) funded Foundational Engineering Problem (FEP) on residual stress within nickel-base superalloy components. This program was aimed at establishing methods to link predictive tools to component design functions and product realization activities with industry-wide standardized protocols. The multi-disciplinary approach links supplier and OEM materials and process models with structural analysis tools to enable manufacturing parameter selection based on disk design criteria. By linking analytical tools between the supplier and OEM, process parameters may be optimized for reduced scrap, while optimizing disk designs for design requirements. A significant challenge to doing this is qualifying and integrating sources of variation in the materials and process models with design and structural analysis tools. This paper reviews ICME infrastructure tools and methods that were used to demonstrate and validate linked residual stress-based materials and manufacturing model capabilities with design activities to achieve an optimized final component. This work was funded by the United States Air Force through the Metals Affordability Initiative (MAI).

Precipitation and strengthening modeling for disk-shaped particles in aluminum alloys: Size distribution considered

For an ICME (Integrated Computational Material Engineering) modeling framework used for the age-hardening aluminum alloy design and heat treatment parameters optimization, it is critical to take into account the geometric shape of precipitates, as it is tightly related to the precipitation kinetics and particles' hardening effect. The aim of this paper is to present such an ICME modeling approach to describe the precipitation of disk-shaped hardening particles during aging treatment and predict the final yield strength. The classical Kampmann–Wagner Numerical (KWN) model is extended to consider the influence of disk-shaped particle morphology on growth kinetics. The extension consists of two correction factors to the growth rate equation and to the Gibbs-Thomson effect. The extended model, coupled with a metastable thermodynamic database, is applied to simulate precipitation kinetics of Al-Cu and Al-Mg-Zn alloys during aging treatment. The predicted microstructural features are in reasonable agreement with the reported experimental observations. Furthermore, a strengthening model for disk-shaped particles, which considers the size distributions of precipitates, is developed. The predicted yield strengths are compared with reported tensile test results and with predictions from other strength models. Unlike other models, the proposed strength model can reveal the strength contribution from disk-shaped precipitates without an additional tuning parameter for accounting for the impact of the mean particle spacing in the slip plane.

Multi-Information Source Fusion and Optimization to Realize ICME: Application to Dual-Phase Materials

Integrated Computational Materials Engineering (ICME) calls for the integration of computational tools into the materials and parts development cycle, while the Materials Genome Initiative (MGI) calls for the acceleration of the materials development cycle through the combination of experiments, simulation, and data. As they stand, both ICME and MGI do not prescribe how to achieve the necessary tool integration or how to efficiently exploit the computational tools, in combination with experiments, to accelerate the development of new materials and materials systems. This paper addresses the first issue by putting forward a framework for the fusion of information that exploits correlations among sources/models and between the sources and “ground truth.” The second issue is addressed through a multi-information source optimization framework that identifies, given current knowledge, the next best information source to query and where in the input space to query it via a novel value-gradient policy. The querying decision takes into account the ability to learn correlations between information sources, the resource cost of querying an information source, and what a query is expected to provide in terms of improvement over the current state. The framework is demonstrated on the optimization of a dual-phase steel to maximize its strength-normalized strain hardening rate. The ground truth is represented by a microstructure-based finite element model while three low fidelity information sources—i.e., reduced order models—based on different homogenization assumptions—isostrain, isostress, and isowork—are used to efficiently and optimally query the materials design space.

An ICME Framework for Design of Stainless Steel for Sintering

Recent progress in the development of integrated computational materials engineering (ICME) models offers new capabilities to deal with the challenge of designing multi-component alloys. In this study, a new type of computational method for efficient design of sintered stainless steel alloys, optimized for manufacturability (sintering) as well for performance, is presented. Development of the design method follows the materials systems approach that integrates processing, structure, and property relations during metal injection molding (MIM). It includes a multi-objective genetic algorithm (GA) to optimize alloy composition with the aim of improving the sintering as well as performance-related properties. To achieve this, the GA is coupled with computational thermodynamics and predictive analytical models. Thermodynamic simulations, based on the calculation of phase diagram CALPHAD method, are used to establish constraints through phase stability at equilibrium and calculate the diffusivity that determines the sintering behavior of the alloy. In addition, an advanced predictive model is used to determine solution strengthening. To demonstrate the capability of our method, a design exercise for austenitic stainless steel is presented. New alloys which are optimized for improved sinterability, yield strength, corrosion resistance, and cost are compared to 316L, a commercially available austenitic steel that is widely produced by MIM.

Microstructure-based multiscale approach to obtain mechanical property of duplex stainless steel according to ICME concept

We have proposed a microstructure-based multiscale simulation framework based on Integrated Computational Material Engineering (ICME) concept and applied it to the simulation of hot rolling process of a duplex stainless steel. In the study, the finite element simulation of the hot rolling process is performed. The mechanical property of a slab is calculated on the basis of its underlying solidified microstructures, which are simulated by the multi-phase field method coupled with CALPHAD thermodynamic database. The properties of constituent phases in the solidified microstructure is obtained by the first-principles calculation, the molecular dynamics simulation and nano-indentation tests. The mathematical homogenization method is used to calculate the property of slab based on the microstructure. This paper reviews the application of the multiscale simulation framework to a SUS304 duplex stainless steel.

An integrated computational materials engineering approach for constitutive modelling of 3rd generation advanced high strength steels

Constitutive models for the 3rd generation advanced high strength steels (3GAHSS) were developed based on integrated computational materials engineering (ICME) approach. Multiple scale models from the atomic level to the continuum level were integrated to generate material models that can be used to accurately model the material response of the 3GAHSS depending on their microstructures. In addition to the shear deformation in the slip systems, martensitic phase transformation induced by the plastic deformation of the retained austenite was accounted for in the crystal plasticity model. Atomistic simulation results based on the density functional theory (DFT) calculations were utilized to obtain the lattice parameters and elastic coefficients, while micropillar compression data and in-situ HEXRD test data were utilized for the characterization of the developed crystal plasticity model. 3D representative volume elements (RVE) were generated to represent the mechanical behaviour of the 3GAHSS by considering the distributions of grain size, grain shape, and grain orientation measured from the EBSD data. To predict macroscopic mechanical behaviour of 3GAHSS in complex deformations, finite element simulations were performed based on the developed crystal plasticity model and generated 3D RVEs. The CPFE simulation results were implemented in the advanced phenomenological models and utilized to accurately predict the formability and spring-back of 3GAHSS.

Incorporating an ICME Approach into Die-Cast Magnesium Alloy Component Design

The work presented here summarizes a methodology to incorporate an integrated computational materials engineering (ICME) approach into die-cast magnesium alloy component design. The framework of this approach was developed through process structure–property relationships developed through both Meridian’s internal and published studies.

Evolution of a Materials Data Infrastructure

The field of materials science and engineering is writing a new chapter in its evolution, one of digitally empowered materials discovery, development, and deployment. The 2008 Integrated Computational Materials Engineering (ICME) study report helped usher in this paradigm shift, making a compelling case and strong recommendations for an infrastructure supporting ICME that would enable access to precompetitive materials data for both scientific and engineering applications. With the launch of the Materials Genome Initiative in 2011, which drew substantial inspiration from the ICME study, digital data was highlighted as a core component of a Materials Innovation Infrastructure, along with experimental and computational tools. Over the past 10 years, our understanding of what it takes to provide accessible materials data has matured and rapid progress has been made in establishing a Materials Data Infrastructure (MDI). We are learning that the MDI is essential to eliminating the seams between experiment and computation by providing a means for them to connect effortlessly. Additionally, the MDI is becoming an enabler, allowing materials engineering to tie into a much broader model-based engineering enterprise for product design.

An implementation of ICME in materials information exchanging interfaces

The Integrated Computational Materials Engineering (ICME) approach provides a new paradigm for improving the performance of existing materials or discovering and developing new materials. It focuses on developing effective connections between isolated engineering fields, to bring quantitative processing-structure-property relationships and abundant validated data that populate the knowledge base for accelerating the research of new materials while reducing the cost of development. The data exchanging interfaces play a key role in building such ICME connections among different materials models, simulation tools and individual organizations. With implementations of information exchanging interface between different materials database, and interface between database and applications, this article concludes that in building effective ICME applications, 1) standards-compliant interface can improve the exchange efficiency; 2) popular web service enables automated online materials data transfer; 3) customized data interoperation scripts can provide flexibility and productivity.

Design and Application of a Quantitative Forecast Model for Determination of the Properties of Aluminum Alloys Used in Die Casting

In the field of casting aluminum alloys, integrated computational materials engineering (ICME) is a relatively emerging trend. Through mathematical modeling, new alloys that meet the requirements of the industry can be generated. However, the development of a new alloy with particular attributes is still an enormous challenge; testing the individual possible combinations is numerous. There are several dozen different metals, and even if the alloys are binary, there are many alternatives. This makes ICME a suitable and practical tool to predict the behavior of new alloys. In this paper, the presented model when used to characterize the behavior of alloys shows a reliability level superior to 90%. The mathematical description of the model is also presented. It can be used as a reliable tool for the selection of the desired elements in its composition letting the selection of the most important properties according to the industrial needs and standards.

Phase field benchmark problems for dendritic growth and linear elasticity

We present the second set of benchmark problems for phase field models that are being jointly developed by the Center for Hierarchical Materials Design (CHiMaD) and the National Institute of Standards and Technology (NIST) along with input from other members in the phase field community. As the integrated computational materials engineering (ICME) approach to materials design has gained traction, there is an increasing need for quantitative phase field results. New algorithms and numerical implementations increase computational capabilities, necessitating standard problems to evaluate their impact on simulated microstructure evolution as well as their computational performance. We propose one benchmark problem for solidification and dendritic growth in a single-component system, and one problem for linear elasticity via the shape evolution of an elastically constrained precipitate. We demonstrate the utility and sensitivity of the benchmark problems by comparing the results of (1) dendritic growth simulations performed with different time integrators and (2) elastically constrained precipitate simulations with different precipitate sizes, initial conditions, and elastic moduli. These numerical benchmark problems will provide a consistent basis for evaluating different algorithms, both existing and those to be developed in the future, for accuracy and computational efficiency when applied to simulate physics often incorporated in phase field models.

Rheological properties of EP742-ID alloy in the context of Integrated Computational Materials Engineering (ICME). Part 2. Modeling the compression process for samples and virtual workpieces

The second part of this paper compares modeling and experimental results with the Huber–Mises plasticity theory during the axisymmetric settlement of EP742-ID alloy samples with various ratios of initial d0/h0 sizes. The influence of initial sizes on the strain-stress state of model experimental samples and virtual workpieces is estimated. Settlement modeling results are given for ∅15 mm cylindrical samples and ∅300 mm workpieces made of EP742-ID heat-resistant nickel alloy with various ratios of initial similar sizes with the substantiation of choosing average stress and equivalent deformation as internal factors that determine microstructure formation. It is shown that compression axial tension component values in the center of samples under initial plastic deformation of 0,2 % are increased by more than 1,5 times with the higher d0/h0 ratio. Experimental and calculated values of offset yield strength, axial and radial stresses are obtained at a compression temperature of 1050 °C depending on d0/h0. The paper reviews the influence of the degree of deformation and the ratio of initial sizes on the distribution of average stress and equivalent deformation along the radius of the mid-height of meridian sections of the ∅15 mm settled (experimental) samples and ∅300 mm virtual workpieces. The paper describes general microstructure forecasting principles for applications that use process modeling software packages when developing settlement modes for disk workpieces made of heat-resistant nickel alloys. Special attention is paid to the fact that modeling methods must be theoretically proved and experimentally confirmed.

Rheological properties of EP742-ID alloy in the context of Integrated Computational Materials Engineering (ICME). Part 1. Results of experimental research

The article covers rheological properties of the EP742-ID alloy in high-temperature compression tests of cylindrical samples with different ratios of similar initial diameters and heights (d0 /h0). The results of experimental research in the temperature range t = 1000÷1150 °C and initial deformation rates e · 0 = 3·10–2÷3·10–4 s–1 have shown that an increase in compression flow stress with the growth of the d0 /h0 ratio is observed at all temperatures and deformation rates with a linear dependence on the e · 0 value and the d0 /h0 ratio. The method is proposed to recalculate deformation resistance indicators to the set ratio of similar sizes. Higher compression flow stress is connected with an increase in the coefficient of rigidity of samples and their specific contact surfaces. The dependence of apparent activation energy of alloy plastic deformation (Qdef), its relationship with the phase structure and conditions of the process of γ solid solution dynamic recrystallization is established. In the temperature conditions of the beginning of γ solid solution dynamic recrystallization process (1000–1050 °C) the Qdef value for d0 /h0 = 0,75 samples is 959 kJ/mol. The highest Qdef values for d0 /h0 = 0,75 samples of 1248 and 1790 kJ/mol are observed in the range of temperatures of intensive grain boundary γ ′-phase dissolution and coagulation (1050–1100 °C). Samples with d0 /h0 = 3,0 in this temperature range have Qdef up to 2277 kJ/mol. The apparent activation energy of plastic deformation decreases to 869 kJ/mol in the range of temperatures of homogeneous γ solid solution with grain-boundary primary and secondary carbides (1100–1150 °C). The paper provides the results of alloy sample compression at single and repeated consecutive loading with various times of pauses between deformations. It is shown that meta dynamic recrystallization under experimental conditions does not occur in the γ + γ ′-range, and occurs inertly in the γ-range.

Integrated Modeling of Carburizing-Quenching-Tempering of Steel Gears for an ICME Framework

In order to leverage the concept of integrated computational materials engineering (ICME) for manufacturing of high-performance automotive transmission components such as steel gears, it is important to bring a closer collaboration between geometrical design, material selection, and manufacturing design stages for these components. This can be achieved by making the manufacturers aware of the implications of the decisions taken during each of these stages on material and its underlying microstructure. In order to facilitate this, it is necessary to model the evolution of the microstructure in the process-chain and its resultant properties. With this view, the current work focusses on development of an integrated modeling scheme of carburizing, quenching, and tempering processes using chemical composition-dependent, microstructure-based models intended to be used in an ICME framework for steel gear manufacturing. The individual process models are implemented in the commercial FEM suite ABAQUS™, with essential microstructure physics incorporated via user-subroutines. The individual process-models and their sequential integration are validated against experimental case-studies from literature. After validation, the integrated modeling scheme is automated by writing appropriate pre-processing and post-processing wrapper scripts, leading to the development of an independent manufacturing module that can be used in an ICME workflow. Finally, the utility of this module is demonstrated by using it for the exploration of the manufacturing process design and material selection scenarios for the production of a typical spur gear.

Quantitative electron microscopy and physically based modelling of Cu precipitation in precipitation-hardening martensitic stainless steel 15-5 PH

Precipitation-hardening martensitic stainless steels rely on very fine precipitates for optimal mechanical performance. These multicomponent alloys are prone to clustering and precipitation reactions during tempering, where Cu is one of the alloying elements added to stimulate precipitation. It is efficient to use an integrated computational materials engineering (ICME) approach to tailor alloying and heat treatment for design of these alloys. The most promising physically based modelling of precipitation for this purpose at present is Langer-Schwartz-Kampmann-Wagner (LSKW) modelling within the CALPHAD framework. This approach has been successful for model alloys, but reliable results for multicomponent stainless steels are less common. Hence, we combine quantitative transmission electron microscopy and LSKW modelling to investigate the tempering of a martensitic stainless steel 15-5 PH at 500°C. The microstructural characterization shows that the Cu precipitation and growth occur in three stages: i) Cu BCC, ii) Cu 9R, and iii) Cu FCC, during tempering up to 1000h. The modelling predictions of size, volume fraction and number density of precipitates are in good agreement with the experimental results. Thus, the approach with a combination of quantitative electron microscopy and LSKW modelling using CALPHAD-type databases holds promise for further optimization of precipitation-hardening martensitic stainless steels.

On gradient formation in alternative binder cemented carbides

In this work ICME (Integrated Computational Materials Engineering) has been applied to help understanding gradient formation in today's state-of-the-art cutting tool inserts. The approach was used to carefully design the experimental setup to learn about the controlling mechanisms on gradient formation in Co/Ni/Fe binder systems. The model considers activities, phase fractions and solubilities of diffusing elements in the liquid in these multicomponent systems. It was observed that the gradient thickness is the same for Ti-W-C-N-Co and Ti-W-C-N-Ni at 1410 °C - despite the higher solubility of Ti in liquid Ni compared to Co. This was also true for more complex Ti-Ta-Nb-W-C-N-Co and Ti-Ta-Nb-W-C-N- Fe-Ni at 1410 °C in this study. At 1450 °C the gradient thickness increases for all binders, showing a large increase in the gradient thickness. The thickest gradient was observed for X = Ni in the Ti-W-C-N-X system and thinest for X = Fe binder despite similar N and C activity differences. The Ti-Ta-Nb-W-C-N- Ni-Fe (85Ni-15Fe) had a thicker gradient compared to the Ti-Ta-Nb-W-C-N-C-Co system.

ICME guided modeling of surface gradient formation in cemented carbides

Structural gradients are of great interest for state-of-the-art cemented carbides used in metal cutting applications. The gradient growth during sintering is controlled by the fundamental aspects of diffusion, thermodynamics and phase equilibria in systems with multiple components and phases. With the demand for binder alternatives to Co, there is a need for understanding the diffusion and thermodynamics in new materials systems. Materials development guided by ICME (Integrated Computational Materials Engineering) is a new approach that accelerates the design of tailor-made materials, assisting us to find and optimize prospective binder candidates using computational tools. The role of the thermodynamic descriptions will be briefly discussed but this work focuses on a better kinetic description. Models based on cemented carbide microstructures and fundamental understanding of kinetics will allow for a more general use of simulations of gradient formation. The diffusion of elements during sintering mainly occurs in the liquid binder phase, with the solid WC and gamma phases acting as an effective labyrinth, hindering diffusion. In this work, the liquid mobilities and the effective labyrinth factor is studied for traditional and alternative binders by combing ab initio molecular dynamics and diffusion couple experiments with CALPHAD modeling.

Review and outlook: mechanical, thermodynamic, and kinetic continuum modeling of metallic materials at the grain scale

Abstract