Integrated computational materials engineering

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Integrated Computational Materials Engineering (ICME) is an approach to design products, the materials that comprise them, and their associated materials processing methods by linking materials models at multiple length scales. Key words are "Integrated", involving integrating models at multiple length scales, and "Engineering", signifying industrial utility. The focus is on the materials, i.e. understanding how processes produce material structures, how those structures give rise to material properties, and how to select materials for a given application. The key links are process-structures-properties-performance. [1] The National Academies report [2] describes the need for using multiscale materials modeling [3] to capture the process-structures-properties-performance of a material.

Contents

Standardization in ICME

A fundamental requirement to meet the ambitious ICME objective of designing materials for specific products resp. components is an integrative and interdisciplinary computational description of the history of the component starting from the sound initial condition of a homogeneous, isotropic and stress free melt resp. gas phase and continuing via subsequent processing steps and eventually ending in the description of failure onset under operational load. [2] [4]

Integrated Computational Materials Engineering is an approach to design products, the materials that comprise them, and their associated materials processing methods by linking materials models at multiple length scales. ICME thus naturally requires the combination of a variety of models and software tools. It is thus a common objective to build up a scientific network of stakeholders concentrating on boosting ICME into industrial application by defining a common communication standard for ICME relevant tools. [5] [6]

Standardization of information exchange

ICMEg concept.jpg

Efforts to generate a common language by standardizing and generalizing data formats for the exchange of simulation results represent a major mandatory step towards successful future applications of ICME. A future, structural framework for ICME comprising a variety of academic and/or commercial simulation tools operating on different scales and being modular interconnected by a common language in form of standardized data exchange will allow integrating different disciplines along the production chain, which by now have only scarcely interacted. This will substantially improve the understanding of individual processes by integrating the component history originating from preceding steps as the initial condition for the actual process. Eventually this will lead to optimized process and production scenarios and will allow effective tailoring of specific materials and component properties. [7]

The ICMEg project and its mission

The ICMEg [8] project aims to build up a scientific network of stakeholders concentrating on boosting ICME into industrial application by defining a common communication standard for ICME relevant tools. Eventually this will allow stakeholders from electronic, atomistic, mesoscopic and continuum communities to benefit from sharing knowledge and best practice and thus to promote a deeper understanding between the different communities of materials scientists, IT engineers and industrial users.

ICMEg will create an international network of simulation providers and users. [9] It will promote a deeper understanding between the different communities (academia and industry) each of them by now using very different tools/methods and data formats. The harmonization and standardization of information exchange along the life-cycle of a component and across the different scales (electronic, atomistic, mesoscopic, continuum) are the key activity of ICMEg.

The mission of ICMEg is

The activities of ICMEg include

The ICMEg project ended in October 2016. Its major outcomes are

Most of the activities being launched in the ICMEg project are continued by the European Materials Modelling Council and in the MarketPlace project

Multiscale modeling in material processing

Multiscale modeling aims to evaluate material properties or behavior on one level using information or models from different levels and properties of elementary processes. Usually, the following levels, addressing a phenomenon over a specific window of length and time, are recognized:

There are some software codes that operate on different length scales such as:

A comprehensive compilation of software tools with relevance for ICME is documented in the Handbook of Software Solutions for ICME [10]

Examples of Model integration

Education

Katsuyo Thorton announced at the 2010 MS&T ICME Technical Committee meeting that NSF would be funding a "Summer School" on ICME at the University of Michigan starting in 2011. Northwestern began offering a Masters of Science Certificate in ICME in the fall of 2011. The first Integrated Computational Materials Engineering (ICME) course based upon Horstemeyer 2012 [17] was delivered at Mississippi State University (MSU) in 2012 as a graduate course with distance learning students included [c.f., Sukhija et al., 2013]. It was later taught in 2013 and 2014 at MSU also with distance learning students. In 2015, the ICME Course was taught by Dr. Mark Horstemeyer (MSU) and Dr. William (Bill) Shelton (Louisiana State University, LSU) with students from each institution via distance learning. The goal of the methodology embraced in this course was to provide students with the basic skills to take advantage of the computational tools and experimental data provided by EVOCD in conducting simulations and bridging procedures for quantifying the structure-property relationships of materials at multiple length scales. On successful completion of the assigned projects, students published their multiscale modeling learning outcomes on the ICME Wiki, facilitating easy assessment of student achievements and embracing qualities set by the ABET engineering accreditation board.

See also

Related Research Articles

United States federal research funders use the term cyberinfrastructure to describe research environments that support advanced data acquisition, data storage, data management, data integration, data mining, data visualization and other computing and information processing services distributed over the Internet beyond the scope of a single institution. In scientific usage, cyberinfrastructure is a technological and sociological solution to the problem of efficiently connecting laboratories, data, computers, and people with the goal of enabling derivation of novel scientific theories and knowledge.

<span class="mw-page-title-main">Microstructure</span> Very small scale structure of material

Microstructure is the very small scale structure of a material, defined as the structure of a prepared surface of material as revealed by an optical microscope above 25× magnification. The microstructure of a material can strongly influence physical properties such as strength, toughness, ductility, hardness, corrosion resistance, high/low temperature behaviour or wear resistance. These properties in turn govern the application of these materials in industrial practice.

<span class="mw-page-title-main">Markus J. Buehler</span> American materials scientist and engineer

Markus J. Buehler is an American materials scientist and engineer at the Massachusetts Institute of Technology (MIT), where he holds the endowed McAfee Professorship of Engineering chair. He is a member of the faculty at MIT's Department of Civil and Environmental Engineering, where he directs the Laboratory for Atomistic and Molecular Mechanics (LAMM), and also a member of MIT's Center for Computational Science and Engineering (CCSE) in the Schwarzman College of Computing. His scholarship spans science to art, and he is also a composer of experimental, classical and electronic music, with an interest in sonification. He has given several TED talks about his work.

<span class="mw-page-title-main">Multiscale modeling</span> Mathematical field

Multiscale modeling or multiscale mathematics is the field of solving problems that have important features at multiple scales of time and/or space. Important problems include multiscale modeling of fluids, solids, polymers, proteins, nucleic acids as well as various physical and chemical phenomena.

<span class="mw-page-title-main">The Minerals, Metals & Materials Society</span> US-based professional organization

The Minerals, Metals & Materials Society (TMS) is a professional organization for materials scientists and engineers that encompasses the entire range of materials and engineering, from minerals processing and primary metals production to basic research and the advanced applications of materials.

<span class="mw-page-title-main">Representative elementary volume</span>

In the theory of composite materials, the representative elementary volume (REV) is the smallest volume over which a measurement can be made that will yield a value representative of the whole. In the case of periodic materials, one simply chooses a periodic unit cell, but in random media, the situation is much more complicated. For volumes smaller than the RVE, a representative property cannot be defined and the continuum description of the material involves Statistical Volume Element (SVE) and random fields. The property of interest can include mechanical properties such as elastic moduli, hydrogeological properties, electromagnetic properties, thermal properties, and other averaged quantities that are used to describe physical systems.

Market engineering comprises the structured, systematic and theoretically founded procedure of analyzing, designing, introducing and also quality assuring of markets as well as their legal framework regarding simultaneously their market mechanisms and trading rules, systems, platforms and media, and their business models. In this context, term market stands for a set of rules defining the exchange of information between participants to conduct transactions at minimized cost. Market Engineering borrows concepts and methods from Economics, particularly, Game Theory, and Mechanism Design concepts, but also borrows concepts from Finance, Information Systems and Operations Research. It finds particular application in the context of electronic market platforms.

A phase-field model is a mathematical model for solving interfacial problems. It has mainly been applied to solidification dynamics, but it has also been applied to other situations such as viscous fingering, fracture mechanics, hydrogen embrittlement, and vesicle dynamics.

nanoHUB

nanoHUB.org is a science and engineering gateway comprising community-contributed resources and geared toward education, professional networking, and interactive simulation tools for nanotechnology. Funded by the United States National Science Foundation (NSF), it is a product of the Network for Computational Nanotechnology (NCN). NCN supports research efforts in nanoelectronics; nanomaterials; nanoelectromechanical systems (NEMS); nanofluidics; nanomedicine, nanobiology; and nanophotonics.

In machining, vibrations, also called chatter, are the relative movements between the workpiece and the cutting tool. The vibrations result in waves on the machined surface. This affects typical machining processes, such as turning, milling and drilling, and atypical machining processes, such as grinding.

The Center for Simulation of Advanced Rockets (CSAR) is an interdisciplinary research group at the University of Illinois at Urbana-Champaign, and is part of the United States Department of Energy's Advanced Simulation and Computing Program. CSAR's goal is to accurately predict the performance, reliability, and safety of solid propellant rockets.

Integrated computational materials engineering (ICME) involves the integration of experimental results, design models, simulations, and other computational data related to a variety of materials used in multiscale engineering and design. Central to the achievement of ICME goals has been the creation of a cyberinfrastructure, a Web-based, collaborative platform which provides the ability to accumulate, organize and disseminate knowledge pertaining to materials science and engineering to facilitate this information being broadly utilized, enhanced, and expanded.

R. Edwin Garcia is a Professor of Materials Engineering at Purdue University. Garcia's research group focuses on the design of materials and devices through the development of a fundamental understanding of the solid state physics of the individual phases, their short and long range interactions, and its associated microstructural evolution.

<span class="mw-page-title-main">MOOSE (software)</span>

MOOSE is an object-oriented C++ finite element framework for the development of tightly coupled multiphysics solvers from Idaho National Laboratory. MOOSE makes use of the PETSc non-linear solver package and libmesh to provide the finite element discretization.

Mark F. Horstemeyer is the Dean of the School of Engineering at Liberty University. He was the Giles Distinguished Professor at Mississippi State University (MSU) and professor in the Mechanical Engineering Department at Mississippi State University (2002–2018), holding a Chair position for the Center for Advanced Vehicular Systems (CAVS) in Computational Solid Mechanics; he was also the Chief Technical Officer for CAVS. Before coming to MSU, he worked for Sandia National Laboratories for fifteen years (1987-2002) in the area of multiscale modeling for design.

Design for additive manufacturing is design for manufacturability as applied to additive manufacturing (AM). It is a general type of design methods or tools whereby functional performance and/or other key product life-cycle considerations such as manufacturability, reliability, and cost can be optimized subjected to the capabilities of additive manufacturing technologies.

Computational materials science and engineering uses modeling, simulation, theory, and informatics to understand materials. The main goals include discovering new materials, determining material behavior and mechanisms, explaining experiments, and exploring materials theories. It is analogous to computational chemistry and computational biology as an increasingly important subfield of materials science.

The Open Knowledgebase of Interatomic Models (OpenKIM). is a cyberinfrastructure funded by the United States National Science Foundation (NSF) focused on improving the reliability and reproducibility of molecular and multi-scale simulations in computational materials science. It includes a repository of interatomic potentials that are exhaustively tested with user-developed integrity tests, tools to help select among existing potentials and develop new ones, extensive metadata on potentials and their developers, and standard integration methods for using interatomic potentials in major simulation codes. OpenKIM is a member of DataCite and provides unique DOIs (Digital object identifier) for all archived content on the site (fitted models, validation tests, etc.) in order to properly document and provide recognition to content contributors. OpenKIM is also an eXtreme Science and Engineering Discovery Environment (XSEDE) Science Gateway, and all content on openkim.org is available under open source licenses in support of the open science initiative.

<span class="mw-page-title-main">Somnath Ghosh</span> Professor at Johns Hopkins University

Somnath Ghosh is the Michael G. Callas Chair Professor in the Department of Civil & Systems Engineering and a Professor of Mechanical Engineering and Materials Science & Engineering at Johns Hopkins University (JHU). He is the founding director of the JHU Center for Integrated Structure-Materials Modeling and Simulation (CISMMS) and was the director of an Air Force Center of Excellence in Integrated Materials Modeling (CEIMM). Prior to his appointment at JHU, Ghosh was the John B. Nordholt Professor of Mechanical Engineering and Materials Science & Engineering at Ohio State University. He is a fellow of several professional societies, including the American Association for the Advancement of Science (AAAS).

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