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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 Engineering is the use of scientific principles to design and build machines, structures, and other items, including bridges, tunnels, roads, vehicles, and buildings. The discipline of engineering encompasses a broad range of more speciali ...
", signifying industrial utility. The focus is on the materials, i.e. understanding how processes produce material
structures A structure is an arrangement and organization of interrelated elements in a material object or system, or the object or system so organized. Material structures include man-made objects such as buildings and machines and natural objects such as ...
, how those structures give rise to
material properties A materials property is an intensive property of a material, i.e., a physical property that does not depend on the amount of the material. These quantitative properties may be used as a metric by which the benefits of one material versus another ca ...
, and how to select materials for a given application. The key links are process-structures-properties-performance. The National Academies report describes the need for using multiscale materials modeling to capture the process-structures-properties-performance of a material.


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. 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.


Standardization of information exchange

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.


The ICMEg project and its mission

The ICMEg 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. 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 * to establish and to maintain a network of contacts to simulation software providers, governmental and international standardization authorities, ICME users, associations in the area of materials and processing, and academia * to define and communicate an ICME language in form of an open and standardized communication protocol * to stimulate knowledge sharing in the field of multiscale materials design * to identify missing tools, models and functionalities and propose a roadmap for their development * to discuss and to decide about future amendments to the initial standard The activities of ICMEg include * Organization of International Workshops on Software Solutions for Integrated Computational Materials Engineering * Conducting market study and survey on available simulation software for ICME * Create and maintain forum for knowledge sharing in ICME The ICMEg project ended in October 2016. Its major outcomes are * a Handbook of Software Solutions for ICME * the identification of
HDF5 Hierarchical Data Format (HDF) is a set of file formats (HDF4, HDF5) designed to store and organize large amounts of data. Originally developed at the U.S. National Center for Supercomputing Applications, it is supported by The HDF Group, a non-p ...
as a suitable communication file standard for microstructure information exchange in ICME settings * the specification of a metadata description for microstructures * a network of stakeholders in the area of ICME Most of the activities being launched in the ICMEg project are continued by th
European Materials Modelling Council
and in th
MarketPlace project


Multiscale modeling in material processing

Multiscale modeling Multiscale modeling or multiscale mathematics is the field of solving problems which have important features at multiple scales of time and/or space. Important problems include multiscale modeling of fluids, solids, polymers, proteins, nucleic a ...
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: * Structural scale:
Finite element The finite element method (FEM) is a popular method for numerically solving differential equations arising in engineering and mathematical modeling. Typical problem areas of interest include the traditional fields of structural analysis, heat ...
, finite volume and
finite difference A finite difference is a mathematical expression of the form . If a finite difference is divided by , one gets a difference quotient. The approximation of derivatives by finite differences plays a central role in finite difference methods for th ...
partial differential equation In mathematics, a partial differential equation (PDE) is an equation which imposes relations between the various partial derivatives of a multivariable function. The function is often thought of as an "unknown" to be solved for, similarly to ...
are solvers used to simulate structural responses such as
solid mechanics Solid mechanics, also known as mechanics of solids, is the branch of continuum mechanics that studies the behavior of solid materials, especially their motion and deformation under the action of forces, temperature changes, phase changes, and ot ...
and
transport phenomena In engineering, physics, and chemistry, the study of transport phenomena concerns the exchange of mass, energy, charge, momentum and angular momentum between observed and studied systems. While it draws from fields as diverse as continuum mech ...
at large (meters) scales. ** process modeling/simulations: extrusion, rolling, sheet forming, stamping, casting, welding, etc. ** product modeling/simulations: performance, impact, fatigue, corrosion, etc. * Macroscale: constitutive (rheology) equations are used at the continuum level in
solid mechanics Solid mechanics, also known as mechanics of solids, is the branch of continuum mechanics that studies the behavior of solid materials, especially their motion and deformation under the action of forces, temperature changes, phase changes, and ot ...
and
transport phenomena In engineering, physics, and chemistry, the study of transport phenomena concerns the exchange of mass, energy, charge, momentum and angular momentum between observed and studied systems. While it draws from fields as diverse as continuum mech ...
at millimeter scales. * Mesoscale: continuum level formulations are used with discrete quantities at multiple micrometer scales. "Meso" is an ambiguous term that means "intermediate" so it has been used as representing different intermediate scales. In this context, it can represent modeling from crystal plasticity for metals, Eshelby solutions for any materials, homogenization methods, and unit cell methods. * Microscale: modeling techniques that represent the micrometer scale such as dislocation dynamics codes for metals and phase field models for multiphase materials.
Phase field models 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 embrittlem ...
of
phase transition In chemistry, thermodynamics, and other related fields, a phase transition (or phase change) is the physical process of transition between one state of a medium and another. Commonly the term is used to refer to changes among the basic states o ...
s and
microstructure 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 (such as metals, polymers ...
formation and evolution on nanometer to millimeter scales. * Nanoscale: semi-empirical atomistic methods are used such as Lennard-Jones, Brenner potentials, embedded atom method (EAM) potentials, and modified embedded atom potentials (MEAM) in
molecular dynamics Molecular dynamics (MD) is a computer simulation method for analyzing the physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a fixed period of time, giving a view of the dynamic "evolution" of the s ...
(MD), molecular statics (MS),
Monte Carlo Monte Carlo (; ; french: Monte-Carlo , or colloquially ''Monte-Carl'' ; lij, Munte Carlu ; ) is officially an administrative area of the Principality of Monaco, specifically the ward of Monte Carlo/Spélugues, where the Monte Carlo Casino is l ...
(MC), and
kinetic Monte Carlo The kinetic Monte Carlo (KMC) method is a Monte Carlo method computer simulation intended to simulate the time evolution of some processes occurring in nature. Typically these are processes that occur with known transition rates among states. I ...
(KMC) formulations. * Electronic scale: Schroedinger equations are used in a computational framework as
density functional theory Density-functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (or nuclear structure) (principally the ground state) of many-body ...
(DFT) models of electron orbitals and bonding on angstrom to nanometer scales. There are some software codes that operate on different length scales such as: * CALPHAD computational
thermodynamics Thermodynamics is a branch of physics that deals with heat, work, and temperature, and their relation to energy, entropy, and the physical properties of matter and radiation. The behavior of these quantities is governed by the four laws of ther ...
for prediction of equilibrium
phase diagram A phase diagram in physical chemistry, engineering, mineralogy, and materials science is a type of chart used to show conditions (pressure, temperature, volume, etc.) at which thermodynamically distinct phases (such as solid, liquid or gaseou ...
s and even non-equilibrium phases. * ''Phase field codes'' for simulation of microstructure evolution *
Database In computing, a database is an organized collection of data stored and accessed electronically. Small databases can be stored on a file system, while large databases are hosted on computer clusters or cloud storage. The design of databases span ...
s of processing parameters,
microstructure 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 (such as metals, polymers ...
features, and
properties Property is the ownership of land, resources, improvements or other tangible objects, or intellectual property. Property may also refer to: Mathematics * Property (mathematics) Philosophy and science * Property (philosophy), in philosophy and ...
from which one can draw correlations at various length scales
GeoDict
- The Digital Material Laboratory b
Math2MarketVPS-MICRO
is a multiscale probabilistic fracture mechanics software.
SwiftComp
is a multiscale constitutive modeling software based on mechanics of structure genome.
Digimat
is a multiscale material modeling platform A comprehensive compilation of software tools with relevance for ICME is documented in the Handbook of Software Solutions for ICME


Examples of Model integration

*Small scale models calculate
material properties A materials property is an intensive property of a material, i.e., a physical property that does not depend on the amount of the material. These quantitative properties may be used as a metric by which the benefits of one material versus another ca ...
, or relationships between properties and parameters, e.g.
yield strength In materials science and engineering, the yield point is the point on a stress-strain curve that indicates the limit of elastic behavior and the beginning of plastic behavior. Below the yield point, a material will deform elastically and wi ...
vs.
temperature Temperature is a physical quantity that expresses quantitatively the perceptions of hotness and coldness. Temperature is measurement, measured with a thermometer. Thermometers are calibrated in various Conversion of units of temperature, temp ...
, for use in continuum models * CALPHAD computational thermodynamics software predicts free energy as a function of composition; a phase field model then uses this to predict structure formation and development, which one may then correlate with properties. *An essential ingredient to model microstructure evolution by
phase field models 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 embrittlem ...
and other microstructre evolution codes are the initial and boundary conditions. While boundary conditions may be taken e.g. from the simulation of the actual process, the initial conditions (i.e. the initial microstructure entering into the actual process step) involve the entire integrated process history starting from the homogeneous, isotropic and stress free melt. Thus - for a successful ICME - an efficient exchange of information along the entire process chain and across all relevant length scales is mandatory. The models to be combined for this purpose comprise both academic and/or commercial modelling tools and simulation software packages. To streamline the information flow within this heterogeneous variety of modelling tools, the concept of a modular, standardized simulation platform has recently been proposed. A first realisation of this concept is th
'' AixViPMaP® ''
the Aachen Virtual Platform for Materials Processing. *Process models calculate spatial distribution of structure features, e.g. fiber density and orientation in a composite material; small-scale models then calculate relationships between structure and properties, for use in a continuum models of overall part or system behavior *Large scale models explicitly fully couple with small scale models, e.g. a
fracture Fracture is the separation of an object or material into two or more pieces under the action of stress. The fracture of a solid usually occurs due to the development of certain displacement discontinuity surfaces within the solid. If a displ ...
simulation might integrate a continuum solid mechanics model of macroscopic deformation with an FD model of atomic motions at the crack tip *Suites of models (large-scale, small-scale, atomic-scale, process-structure, structure-properties, etc.) can be hierarchically integrated into a systems design framework to enable the computational design of entirely new materials. A commercial leader in the use of ICME in computational materials design i
QuesTek Innovations LLC
a small business in Evanston, IL co-founded b

QuesTek's high-performanc

steels were designed and developed using ICME methodologies. *The
Mississippi State University Mississippi State University for Agriculture and Applied Science, commonly known as Mississippi State University (MSU), is a public land-grant research university adjacent to Starkville, Mississippi. It is classified among "R1: Doctoral Univer ...
Internal State Variable (ISV) plasticity-damage model (DMG) developed by
team
led by Prof. Mark F. Horstemeyer (Founder o
Predictive Design Technologies
has been used to optimize the design of a Cadillac control arm, the Corvette engine cradle, and a powder metal steel engine bearing cap. *
ESI Group ESI Group provides virtual prototyping software that simulates a product's behavior during testing, manufacturing and real-life use. Engineers in a variety of industries use its software to evaluate the performance of proposed designs in the earl ...
through it
ProCast
an
SYSWeld
are commercial finite element solutions used in production environments by major manufacturers in aerospace, automotive and government organizations to simulate local material phase changes of metals prior to manufacturing.
PAMFORM
is utilized for tracking material changes during composite forming manufacturing simulation.


Education

Katsuyo Thorton announced at the 2010 MS&T ICME Technical Committee meeting that NSF would be funding a

on ICME at the
University of Michigan , mottoeng = "Arts, Knowledge, Truth" , former_names = Catholepistemiad, or University of Michigania (1817–1821) , budget = $10.3 billion (2021) , endowment = $17 billion (2021)As o ...
starting in 2011. Northwestern began offering
Masters of Science Certificate
in ICME in the fall of 2011. The first Integrated Computational Materials Engineering (ICME) course based upon Horstemeyer 2012 was delivered at Mississippi State University (MSU) in 2012 as a graduate course with distance learning students included .f., Sukhija et al., 2013 It was later was taught in 2013 and 2014 at MSU also with distance learning students. In 2015, th
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 th
ICME Wiki
facilitating easy assessment of student achievements and embracing qualities set by the ABET engineering accreditation board.


See also

*
Computational materials science ''Computational Materials Science'' is a monthly peer-reviewed scientific journal published by Elsevier. It was established in October 1992. The editor-in-chief is Susan Sinnott. The journal covers computational modeling and practical research fo ...
* Materials informatics * ICME cyberinfrastructure * Cyberinfrastructure


References

* JOMbr>November 2006 issue
focused on ICME *Committee on Integrated Computational Materials Engineering, National Research Council, ''Integrated Computational Materials Engineering: A Transformational Discipline for Improved Competitiveness and National Security,'' National Academies Press, 2008. {{ISBN, 0-309-11999-5
NAP Link

G. Olson, Designing a New Material Word, Science, Vol. 288, May 12, 2000
* Horstemeyer 2009
Horstemeyer M.F., "Multiscale Modeling: A Review," ''Practical Aspects of Computational Chemistry'', ed. J. Leszczynski and M.K. Shukla, Springer Science+Business Media, pp. 87-135, 2009


External links


ICME section
o
Materials Technology @ TMS
* JOM_https://link.springer.com/journal/11837/69/5.html" ;"title="JOM_(journal).html" ;"title="dvances in ICME Implementation: Concepts and Practices” in the May 2017 issue (vol. 69, no. 5) of JOM (journal)">JOM https://link.springer.com/journal/11837/69/5">JOM_(journal).html" ;"title="dvances in ICME Implementation: Concepts and Practices” in the May 2017 issue (vol. 69, no. 5) of JOM (journal)">JOM https://link.springer.com/journal/11837/69/5br>Cyberinfrastructure for ICME at Mississippi State UniversityGeoDict The Digital Material Laboratory
Materials science