ICME Cyberinfrastructure

The need for the ICME Infrastructure

The realization of the full potential of Integrated Computational Materials Engineering (ICME) is a grand challenge for the global materials profession. A central requirement to meet this challenge is the development of a global cyberinfrastructure for information exchange and interfacing of materials models. It also entails the requirements of bringing in mechanics since in the end a boundary value problem will need to be solved in which usually finite element methods are employed. ICME will include interfaces for different manufacturing, design, and life-cycle simulation software that include the multiscale material models. Protocols must be developed to integrate hierarchical modeling approaches and to link the process-microstructure-property relations and the associated evolution of each.

To effectively harness the global knowledge base, the ICME cyberinfrastructure must enable geographically distributed modeling activities and allow networks to develop naturally and effortlessly while protecting proprietary and security interests. This will also require a cultural shift within the materials community to concentrate equal attention on fundamental insights and the linkages between the knowledge disciplines particularly those outside of materials, for example, the mechanics community in which constitutive model and design optimization algorithms are developed.

Other important requirements for ICME are the identification of gaps in our knowledge base to help develop the theories, material models, and simulation tools; this increased development will require a materials informatics system that fuses high fidelity experimental databases with models of physical processes, emphasis on computational efficiency, and experimental validation of models. Finally, there is a growing awareness of the importance of coordinating efforts and funding for ICME.

The benefits of ICME are substantial; however, due to the enormity and complexity of the task, no single institution or firm can accomplish the ultimate goal alone. As such, important input from different personnel from government institutions, professional societies, funding agencies, and consortia is required.

What is ICME Cyberinfrastructure

The National Materials and Manufacturing Board (NMAB) of the National Academy of Engineering (NAE) committee proposed the following definition for the term ICME cyberinfrastructure:

"The Internet-based collaborative materials science and engineering research and development environments that support advanced data acquisition, data and model storage, data and model management, data and model mining, data and model visualization, and other computing and information processing services required to develop an integrated computational materials engineering capability."

According to NMAB vision, the building blocks of the ICME Cyberinfrastructure are the individual collaborative web sites (Web Portals) offering access to information, data, and tools, each established for specific purposes by a variety of organizations. These web portals will be linked in some fashion to a broader network that will comprise the ICME cyberinfrastructure.

The goal of ICME cyberinfrastructure is to give scientists and engineers the means to fully realize the ICME vision. This involves access to and the capability to link application codes, the development of constitutive (materials) models that accurately predict multiscale material behaviors admitting microstructure/inclusions and history effects, access to shared databases of analytical and experimental data, and material models. Furthermore, the Cyberinfrastructure should enable the execution of computational code anywhere computational resources are available and visualize large-scale data. Finally, the Cyberinfrastructure should enable local or geographically distributed collaborative research.

The vision of the ICME cyberinfrastructre is compatible with the NSF’s mission for cyberinfrastructure (CI) which advocates development and deployment of human-centered IT systems addressing the needs of science and engineering communities and opening new opportunities for enhancing education and workforce development programs. These IT systems would provide access to tools, services, and other networked resources, including high-performance computing facilities, data repositories, and libraries of computational tools, enabling and reliably supporting secure and efficient nation-wide or global Virtual Organizations spanning across administrative boundaries.

The Minerals, Metals, Materials Society (TMS) takes the leadership position in the creation of the ICME cyberinfrastructure. Through its ICME committee, TMS started the process of creation a roadmap for a successful deployment of the ICME cyberinfrastructure, including designing mechanisms and procedures for linking a broad array of materials cyberinfrastructure platforms. In a preliminary vision and following the NMAB guidelines, the ICME infrastructure is suggested to become an ICME "Supply-Chain" - a series of well-established, capable and viable organizations. These organizations are to provide necessary portions of the ICME value chain:

• Fundamental model development
• Model integration into software packages
• Maintenance of software tools
• Database generation
• Application engineering
• Customer approval and certification

The product of an ICME supply chain will be a computational tool set that is computationally integrated with design, manufacturing, materials, and life-cycle environments, providing the appropriate accuracy and fidelity for the required engineering decisions for which it is applied and that is maintainable and expandable for future needs.

Current Efforts Towards Creating ICME Cyberinfrastructure

nanoHub

nanoHUB.org is science cyberinfrastructure comprising community-contributed resources and geared toward educational applications, professional networking, and interactive simulation tools for nanotechnology. Funded by the National Science Foundation (NSF), it is a product of the Network for Computational Nanotechnology (NCN), a multi-university initiative of eight member institutions including Purdue University, the University of California at Berkeley, the University of Illinois at Urbana-Champaign, Massachusetts Institute of Technology, the Molecular Foundry at Lawrence Berkeley National Laboratory, Norfolk State University, Northwestern University, and the University of Texas at El Paso. NCN was established to create a resource for nanoscience and nanotechnology via on-line services for research, education, and professional collaboration. NCN supports research efforts in nanoelectronics; nano electro-mechanical systems, or NEMS; nanofluidics; nanomedicine/biology; and nanophotonics. For more information, visit http://nanohub.org/

3D Material Atlas

The 3D Material Atlas is a user-friendly Web-based platform for the interactive exchange of 3D (and related 2D) materials microstructure and property data. Its components currently include:

1. a repository of both experimental and computational (simulation) data, for a variety of material systems
2. a relational database for conveniently searching the repository by such identifiers as material type, experiment or simulation type, author, or keywords (or phrases)
3. software and tools for vizualizing, analyzing, and processing 3D material data
4. various tutorials

The Material Atlas was originally developed through the D3-D Digital Materials program, sponsored by the Office of Naval Research (ONR) and the Defense Advanced Projects Agency (DARPA), and is currently managed by the Minerals, Metals, & Materials Society (TMS). For more information, visit https://cosmicweb.mse.iastate.edu/wiki/display/home/Materials+Atlas+Home

MatDL

The United States' National Science Digital Library (NSDL) is a free online library for education and research in science, technology, engineering, and mathematics. In addition to the main public library portal at NSDL.org, the library is accessible through a number of NSDL Pathways. These are NSDL projects that provide audience-specific views of selected NSDL resources (these specialized views are also known as portals). Pathway audiences may be grouped by grade level, discipline, resource or data type, or some other designation. One of these pathways is Materials Science Pathway (MatDL).

MatDL is provided at Kent State University. The NSDL Materials Digital Library (MatDL) brings materials science research and education closer together. MatDL is exploring the various roles digital libraries can serve in the materials science community including: 1) supporting a virtual lab, 2) developing markup language applications, and 3) building tools for metadata capture. MatDL is being integrated into an MIT virtual laboratory experience. For more information, visit http://matdl.org/

Engineering Virtual Organization for CyberDesign (EVOCD)

The objective of this effort is to develop an Engineering Virtual Organization (developed and hosted by the Mississippi State University) that provides a cyberinfrastructure to exploit the recent transformative research in material science and solid mechanics involving multiscale physics”based predictive modeling, multiscale experiments, and design optimization under uncertainty tools. The Virtual Organization is open to its participants through a “community of practice” interactive Web site with the primary goal of accumulating and protecting the intellectual property generated by the participants of the organization. The intellectual property includes experimental data, material models and constants, computational tools and software artifacts, and the knowledge pertaining to multiscale physics”based models for selected properties and materials processing. To this end, our research and development activities have focused on the development of the necessary IT infrastructure. Whenever possible, we have adopted available Open Source components (such as Java”based Web servers, a Wiki server, an Enterprise Service Bus, a Subversion revision control system, and others), augmented by custom modules (such as a secure data repository integrated with the online model calibration tools). For more information, visit https://icme.hpc.msstate.edu

The Knowledge-Base of Interatomic Models (KIM)

The Knowledge-base of Interatomic Models (KIM), under development at University of Minnesota, is an interactive, self-extending, database of interatomic models, self-contained simulation codes that test the predictions of these models, and reference data. This online resource will allow users to rapidly compare model predictions with reference data, to generate new predictions by uploading their own tests, and to download models conforming to community standards developed as part of this project. The critical mass of models and tests gathered in KIM from diverse scientific disciplines will then be used to develop a quantitative theoretical framework for evaluating the accuracy and precision of interatomic models, which together define their transferability. These transformative advances will provide, for the first time, rational guidelines for selecting appropriate interatomic models for given applications and will define a fundamentally new atomistic simulation methodology that provides error estimates for computed properties. For more information, visit http://openkim.org/

NIST infrastructure

NIST Data Gateway-provides easy access to many (currently over 80) of the NIST scientific and technical databases. These databases cover a broad range of substances and properties from many different scientific disciplines. The Gateway includes links to free online NIST data systems as well as to information on NIST PC databases available for purchase. In particular the NIST Materials Data Program provides evaluated data on phase equilibria, structure and characterization, and performance properties. For more information, visit http://www.nist.gov/materials-science-portal.cfm

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The need for the ICME Infrastructure

The realization of the full potential of ICME is a grand challenge for the global materials profession. A central requirement to meet this challenge is the development of a global cyberinfrastructure for information exchange and interfacing of materials models. It also entails the requirements of bringing in mechanics since in the end a boundary value problem will need to be solved in which usually finite element methods are employed. ICME will include interfaces for different manufacturing, design, and life-cycle simulation software that include the multiscale material models. Protocols must be developed to integrate hierarchical modeling approaches and to link the process-microstructure-property relations and the associated evolution of each.

To effectively harness the global knowledge base, the ICME cyberinfrastructure must enable geographically distributed modeling activities and allow networks to develop naturally and effortlessly while protecting proprietary and security interests. This will also require a cultural shift within the materials community to concentrate equal attention on fundamental insights and the linkages between the knowledge disciplines particularly those outside of materials, for example, the mechanics community in which constitutive model and design optimization algorithms are developed.

Other important requirements for ICME are the identification of gaps in our knowledge base to help develop the theories, material models, and simulation tools; this increased development will require a materials informatics system that fuses high fidelity experimental databases with models of physical processes, emphasis on computational efficiency, and experimental validation of models. Finally, there is a growing awareness of the importance of coordinating efforts and funding for ICME.

The benefits of ICME are substantial; however, due to the enormity and complexity of the task, no single institution or firm can accomplish the ultimate goal alone. As such, important input from different personnel from government institutions, professional societies, funding agencies, and consortia is required.

What is ICME Cyberinfrastructure

The NAE committee proposed the following definition for the term “ICME cyberinfrastructure:” "The Internet-based collaborative materials science and engineering research and development environments that support advanced data acquisition, data and model storage, data and model management, data and model mining, data and model visualization, and other computing and information processing services required to develop an integrated computational materials engineering capability."

Key elements of the ICME cyberinfrastructure are the individual collaborative ICME Web sites and information repositories that are established for specific purposes by a variety of organizations but linked in some fashion to a broader network that comprise the ICME cyberinfrastructure. The goal of a balanced, well-designed ICME cyberinfrastructure is to give scientists and engineers the means to do a number of things:

• Link applications codes—for example, UniGraphics, PrecipiCalc, and ABAQUS, etc.;
• Develop constitutive (materials) models that accurately predict multiscale material behaviors admitting microstructure/inclusions and history effects;
• Store and retrieve analytical and experimental data in common databases;
• Provide a repository for material models;
• Execute computational code anywhere computational resources are available;
• Visualize large-scale data;
• Enable local or geographically disperse collaborative research; and
• Measure the uncertainty in a given design and the contributions of individual design parameters or sources.

The vision of the ICME cyberinfrastructre is compatible with the NSF’s mission for cyberinfrastructure (CI) and advocates to:

• Develop a human-centered CI that is driven by science and engineering research and education opportunities;
• Provide the science and engineering communities with access to world-class CI tools and services, including those focused on: high performance computing; data, data analysis and visualization; networked resources and virtual organizations; and learning and workforce development;
• Promote a CI that serves as an agent for broadening participation and strengthening the nation’s workforce in all areas of science and engineering;
• Provide a sustainable CI that is secure, efficient, reliable, accessible, usable, and interoperable, and that evolves as an essential national infrastructure for conducting science and engineering research and education; and
• Create a stable but extensible CI environment that enables the research and education communities to contribute to the agency’s statutory mission.

In the recent talk at TMS2011 conference , David Furrer of Pratt & Whitney discussed the roadmap for a successful deployment of the ICME cyberinfrastructure understood as an ICME "Supply-Chain" - a series of well-established, capable and viable organizations that provide necessary portions of the ICME value chain:

• Fundamental model development
• Model integration into software packages
• Maintenance of software tools
• Database generation
• Application engineering
• Customer approval and certification

The product of an ICME supply chain will be a computational tool set that is computationally integrated with design, manufacturing, materials, and life-cycle environments,providing the appropriate accuracy and fidelity for the required engineering decisions for which it is applied and that is maintainable and expandable for future needs.

Current Efforts Towards Creating ICME Cyberinfrastructure

nanoHub

nanoHUB.org is science cyberinfrastructure comprising community-contributed resources and geared toward educational applications, professional networking, and interactive simulation tools for nanotechnology. Funded by the National Science Foundation (NSF), it is a product of the Network for Computational Nanotechnology (NCN), a multi-university initiative of eight member institutions including Purdue University, the University of California at Berkeley, the University of Illinois at Urbana-Champaign, Massachusetts Institute of Technology, the Molecular Foundry at Lawrence Berkeley National Laboratory, Norfolk State University, Northwestern University, and the University of Texas at El Paso. NCN was established to create a resource for nanoscience and nanotechnology via on-line services for research, education, and professional collaboration. NCN supports research efforts in nanoelectronics; nano electro-mechanical systems, or NEMS; nanofluidics; nanomedicine/biology; and nanophotonics.

3D Material Atlas

The 3D Material Atlas is a user-friendly Web-based platform for the interactive exchange of 3D (and related 2D) materials microstructure and property data. Its components currently include:

1. a repository of both experimental and computational (simulation) data, for a variety of material systems
2. a relational database for conveniently searching the repository by such identifiers as material type, experiment or simulation type, author, or keywords (or phrases)
3. software and tools for vizualizing, analyzing, and processing 3D material data
4. various tutorials

The Material Atlas was originally developed through the D3-D Digital Materials program, sponsored by the Office of Naval Research (ONR) and the Defense Advanced Projects Agency (DARPA), and is currently managed by the Minerals, Metals, & Materials Society (TMS)

MatDL

The United States' National Science Digital Library (NSDL) is a free online library for education and research in science, technology, engineering, and mathematics. In addition to the main public library portal at NSDL.org, the library is accessible through a number of NSDL Pathways. These are NSDL projects that provide audience-specific views of selected NSDL resources (these specialized views are also known as portals). Pathway audiences may be grouped by grade level, discipline, resource or data type, or some other designation. One of these pathways is Materials Science Pathway (MatDL).

MatDL is provided at Kent State University. The NSDL Materials Digital Library (MatDL) brings materials science research and education closer together. MatDL is exploring the various roles digital libraries can serve in the materials science community including: 1) supporting a virtual lab, 2) developing markup language applications, and 3) building tools for metadata capture. MatDL is being integrated into an MIT virtual laboratory experience.

Engineering Virtual Organization for CyberDesign (EVOCD)

The objective of this effort is to develop an Engineering Virtual Organization (developed and hosted by the Mississippi State University) that provides a cyberinfrastructure to exploit the recent transformative research in material science and solid mechanics involving multiscale physics”based predictive modeling, multiscale experiments, and design optimization under uncertainty tools. The Virtual Organization is open to its participants through a “community of practice” interactive Web site with the primary goal of accumulating and protecting the intellectual property generated by the participants of the organization. The intellectual property includes experimental data, material models and constants, computational tools and software artifacts, and the knowledge pertaining to multiscale physics”based models for selected properties and materials processing. To this end, our research and development activities have focused on the development of the necessary IT infrastructure. Whenever possible, we have adopted available Open Source components (such as Java”based Web servers, a Wiki server, an Enterprise Service Bus, a Subversion revision control system, and others), augmented by custom modules (such as a secure data repository integrated with the online model calibration tools).

The Knowledge-Base of Interatomic Models (KIM)

Atomistic simulations in materials science and nanotechnology play a key role in many scientific and industrial applications. However,the predictive capability of these approaches hinges on the accuracy of the mathematical models used to describe atomic interactions. Modern models are optimized (fit) to reproduce quantum mechanical values for the forces and energies of representative atomic configurations deemed important for the problem of interest. However, no standardized approach currently exists for quantifying the range of applicability of an interatomic model or estimating the accuracy of its predictions. The result is that the field of atomistic modeling struggles with the unknown and uncontrolled capacity of its models to predict phenomena outside the fitting database, keeping this field from fully realizing its scientific and technological potential. This problem will be addressed by creating the Knowledge-base of Interatomic Models (KIM): an interactive, self-extending, database of interatomic models, self-contained simulation codes that test the predictions of these models, and reference data. This online resource will allow users to rapidly compare model predictions with reference data, to generate new predictions by uploading their own tests, and to download models conforming to community standards developed as part of this project. The critical mass of models and tests gathered in KIM from diverse scientific disciplines will then be used to develop a quantitative theoretical framework for evaluating the accuracy and precision of interatomic models, which together define their transferability. These transformative advances will provide, for the first time, rational guidelines for selecting appropriate interatomic models for given applications and will define a fundamentally new atomistic simulation methodology that provides error estimates for computed properties.

This project aims to answer the question: When and to what extent can we believe the results of atomistic simulations of materials? The project's objectives are of central concern to an unusually large cross-section of the industrial and scientific communities who are interested in understanding materials from their basic building blocks; this includes physicists, materials scientists, chemists, and engineers from academia, government, and industry. The KIM project should initiate a transformative shift in the way researchers think about and perform atomistic materials simulations. The result will be more precise and accurate predictions of materials behavior that will allow for faster and cheaper discovery, design, and optimization of new, specialized technologically-useful materials. The creation of the KIM system will provide unprecedented standardized access to the state-of-the-art in atomistic modeling and simulation. This access will break down the barrier-to-entry to this field for traditionally underrepresented groups and institutions around the world and facilitate the efforts of industry in the U.S. and internationally to use interatomic models to advance their technological goals. Furthermore, the development of a rigorous methodology of assessing the transferability and accuracy of interatomic models will bring about a paradigm shift in how models are developed, selected, and used. The KIM project will help to train the next generation of scientists and engineers by providing educational experience for post-doctoral, graduate, and undergraduate students at the PIs' home institutions, as well as by conducting educational tutorials and workshops at popular materials conferences and other venues. Finally, the KIM project will strive to recruit and engage minority and traditionally underrepresented scientists and engineers.

NIST infrastructure

NIST Data Gateway-provides easy access to many (currently over 80) of the NIST scientific and technical databases. These databases cover a broad range of substances and properties from many different scientific disciplines. The Gateway includes links to free online NIST data systems as well as to information on NIST PC databases available for purchase. In particular the NIST Materials Data Program provides evaluated data on phase equilibria, structure and characterization, and performance properties.

The role of TMS in the creation of the ICME Cyberinfrastructure

TMS is working through the cyberinfrastructure subcommittee of the TMS ICME committee to provide a roadmap and initiate plans for linking a broad array of materials cyberinfrastructure platforms. These efforts should insure that currently disparate platforms are linked with each other composing a worldwide "materials cyberinfrastructure."