Integrated Computational Materials Engineering (ICME) for Metals

Concepts and Case Studies

Mark F. Horstemeyer, Mark F. Horstemeyer

• Publisher: Wiley
• Year: 2018
• ISBN:
  9781119018384
• Edition: 1
• Topic: Tecnologia e ingegneria
• Subtopic: Scienza dei materiali

Focuses entirely on demystifying the field and subject of ICME and provides step-by-step guidance on its industrial application via case studies

This highly-anticipated follow-up to Mark F. Horstemeyer's pedagogical book on Integrated Computational Materials Engineering (ICME) concepts includes engineering practice case studies related to the analysis, design, and use of structural metal alloys. A welcome supplement to the first book—which includes the theory and methods required for teaching the subject in the classroom— Integrated Computational Materials Engineering (ICME) For Metals: Concepts and Case Studies focuses on engineering applications that have occurred in industries demonstrating the ICME methodologies, and aims to catalyze industrial diffusion of ICME technologies throughout the world.

The recent confluence of smaller desktop computers with enhanced computing power coupled with the emergence of physically-based material models has created the clear trend for modeling and simulation in product design, which helped create a need to integrate more knowledge into materials processing and product performance. Integrated Computational Materials Engineering (ICME) For Metals: Case Studies educates those seeking that knowledge with chapters covering: Body Centered Cubic Materials; Designing An Interatomic Potential For Fe-C Alloys; Phase-Field Crystal Modeling; Simulating Dislocation Plasticity in BCC Metals by Integrating Fundamental Concepts with Macroscale Models; Steel Powder Metal Modeling; Hexagonal Close Packed Materials; Multiscale Modeling of Pure Nickel; Predicting Constitutive Equations for Materials Design; and more.

• Presents case studies that connect modeling and simulation for different materials' processing methods for metal alloys
• Demonstrates several practical engineering problems to encourage industry to employ ICME ideas
• Introduces a new simulation-based design paradigm
• Provides web access to microstructure-sensitive models and experimental database

Integrated Computational Materials Engineering (ICME) For Metals: Case Studies is a must-have book for researchers and industry professionals aiming to comprehend and employ ICME in the design and development of new materials.

Chapter 1
Definition of ICME

Mark F. Horstemeyer^1,2 and Satyam Sahay³

¹Department of Mechanical Engineering, Mississippi State University, Mississippi State, MS, USA

²Center for Advanced Vehicular Systems (CAVS), Starkville, MS, USA

³John Deere Technology Center India Tower XIV, Cybercity, Magarpatta City, Pune 411 013, India

What is ICME? As some confusion exists regarding its definition in the scientific community, deliberating on this topic is worthwhile. In fact, litigating on some of the terms needs attention so that redundancies related to other fields, pedagogical lapses in education, misunderstandings of researchers who are trying to garner funding, and minimal use of integrated computational materials engineering (ICME) in industry can be decreased. First, let us consider what is not ICME.

1.1 What ICME Is NOT

1.1.1 Adding Defects into a Mechanical Theory

ICME is not just adding material defects into a mechanical theoretical model. Nabarro (1952) placed the notion of dislocations into mechanics equations just to name a few. Hall (1951) and Petch (1953) added grain size effects to the stress state relationship. Eshelby (1957, 1959) described how to analytically place inclusions into a medium to determine the aggregate response, which was the basis for most, if not all, of the microscale and mesoscale homogenization theories that have been used today for metals, composites, and ceramics. This list is not exhaustive by any means but illustrates that adding defects into a continuum theory has been around quite a long time. As such, if ICME is “new,” then adding different scales of defects into a mechanical theory is not ICME. It is necessary for ICME but not sufficient within itself.

1.1.2 Adding Microstructures to Finite Element Analysis (FEA)

Dawson (1987) and Beaudoin et al. (1994) included crystalline texture into FEA under large deformations. Later, Ghosh et al. (1995) put different length scale microstructures into finite element meshes and solved large deformation problems. At the same time, Fish and Belsky (1995) allowed heterogeneous microstructures into a finite element formalism. Again, this list is not exhaustive just illustrative that adding microstructures into finite element analysis (FEA) existed before ICME. Hence, just adding microstructural heterogeneities is not ICME per se, but can be a part of ICME if other simulations are included beyond those of the particular microstructure sensitive FEA.

1.1.3 Comparing Modeling Results to Structure–Property Experimental Results

Frankly speaking, this topic should not be included in here because it is so clear to many; however, I have observed in symposia and large conferences on ICME, this issue arises from different researchers' presentations. Although the essence of the scientific method started before Bacon (1605), it was formalized into the fundamental steps that we all know today: (1) Make an observation; (2) form a hypothesis; (3) design and conduct an experiment to falsify the hypothesis; if the hypothesis is not falsified, it becomes a theory; and (4) design more experiments to validate the theory after which the theory becomes a law when not invalidated. The most basic form of the scientific method is what is presented when a researcher compares modeling (hypothesis) to structure–property relationships (experiments), not ICME. Applying the scientific method to ICME is indeed important and is a necessary requirement for ICME to be realized; however, the scientific method is not ICME just a necessary part of it.

1.1.4 Computational Materials

Researchers in computational materials started much earlier than ICME. With the advent of large-scale computers (Cray for example) in the 1980s, atomistic simulations were tractable in trying to understand mechanisms related to mechanical properties. Daw and Baskes (1984) embedded atom method (EAM) and Baskes (1992) modified embedded atom method (MEAM) potentials allowed for the burgeoning of computational materials to proliferate at the time. At the same time, electronics structures calculations (a length scale lower than that in Baskes et al. work) were employing large-scale computing environments to provide understanding of energies and some defects in materials. Yip's (2005) fairly recent Handbook of Materials Modeling is an excellent resource in the state-of-the-art computational materials methods. Yip and his coauthors (2005) broke down the computational materials aspects into electronic-scale calculations, atomistic-scale calculations, mesoscale calculations, and continuum-scale calculations focusing on areas such as rate effects, crystal defects, microstructures, fluids, and polymers. This book represents the truest sense of computational materials, but it is not ICME. Why? Because nothing is integrated and no engineering exists in computational materials; computational materials is typically limited to science (the discovery of what exists). As such, computational materials is a necessary ingredient to ICME but not sufficient to represent ICME.

1.1.5 Design Materials for Manufacturing (Process–Structure–Property Relationships)

ICME is not just designing materials using process–structure–property relationships. Designing materials for manufacturing and in-service life initiated in the 1980s when computer aided design (CAD) and computer aided manufacturing (CAM) were first exploded on the scene. Terms such as “Virtual Manufacturing,” “Simulation-Based Design,” “Virtual Prototyping” have become common vernacular now in the design industry. Granted, most of these emphases did not focus on the “structure” part of the process–structure–property relationships, but the notion and the attempt were made mainly from the mechanical engineering discipline. Mathur and Dawson (1987) correlated the process–structure–property relations of drawing with the porosity evolution, which, in turn, gave mechanical properties. Shortly after, Mathur and Dawson (1989) embedded a crystal plasticity theory into finite element simulations to capture the texture evolution in forming processes, which, in turn, yielded different mechanical properties than when the material was initialized. These examples typify process–structure–property computing and certainly could be considered computational materials but not really ICME.

1.1.6 Simulation through the Process Chain

In many of the ICME workshops and conferences, simulation across the process chain has been presented as an ICME example. For example, simulations of several unit processing of a steel mill (e.g., LD furnace, ladle refining, tundish, continuous casting) are simulated by linking the output of the preceding step to the input of next step. These modeling studies are extremely complex and very important in understanding the interactions and impact of different stages on the final product quality. Nevertheless, these are not valid ICME examples as such cases have limited focus and integration on the design aspect of ICME as well as misses on the life-cycle analysis. Furthermore, these examples have existed in literature before the ICME framework was created.

1.2 What ICME Is

1.2.1 Background

Olson (1998, 2000) was one of the first from the materials science community who articulated what researchers were trying to realize in the process–structure–property relationships. The National Academy of Engineering (NAE) (2008) and The Mine...