Integrated Computational Material 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” . The notion of ICME arose from the new simulation-based design paradigm that employs a hierarchical multiscale modeling methodology for optimizing load-bearing structures. The methodology integrates material models with structure-property relationships that are observed from experiments at different length scales. ICME emerged because of the recent confluence of smaller desktop computers with enhanced computing power coupled with the development of physically-based material models and associated methods to experimentally validate in-situ rate effects . ICME continues to evolve, its revolutionary vision progressively adapting to assimilate advances in IT, multiscale simulation technology, and the underlying sciences of engineering (applied mathematics, physics of materials, different length scales, etc.). This paper discusses the strategies for applying the new IT approaches toward the realization of ICME goals.
The primary focus of the ICME vision is establishing a knowledge base accessible to the community-at-large for solving a plethora of disparate issues in materials science, applied mechanics, and engineering. This knowledge base requires collection of experimental data describing phenomena at different scales (exploratory experiments, calibration of material models, and validation of models), performing simulations at different scales (atomic, molecular, dislocation, crystal-plasticity, macro-scale FEA), and linking all this information together to determine structure-properties relationships, thereby leading to concepts and designs for new materials. In addition to pushing the edge of materials science and solid mechanics by supporting the development and validation of new methods, particularly in the multidisciplinary area of multiscale modeling, the knowledge base is further expected to be used for engineering design optimization and to support workforce training, including enhancing academic curricula at the graduate level .
It follows that managing the ICME knowledge base directs the principal rationale and objective for establishing a VO. Management entails gathering, developing, integrating, and disseminating experimental data, material models, and computational tools, as well as their use for material and product design. Consequently, the Engineering Virtual Organization for CyberDesign (EVOCD, https://icme.hpc.msstate.edu) is dedicated to the accumulation of the “intellectual capital” pertaining to ICME. In fact, it is the organization’s capital that attracts community participation. There are three critical aspects to the process of accumulating capital in order to create a relevant organization: (1) protection of intellectual property, (2) quality assurance of information, and (3) the management of complexity. In a competitive environment in which materials research and development is performed, protection of the intellectual property is imperative. While the information meant for public consumption must be clearly attributed to its creators, the innovative research may require a restriction of information (e.g., pre-publication or proprietary data) exchange to only a narrow group of collaborators. The VO must support the former and enforce the latter. Quality assurance of the information must include its pedigree and then its validation, followed with approval by either a curator or a peer-review process. The management of complexity implies that the information must be easily navigable through intuitive interfaces, yet all complexity of the underlying infrastructure must be hidden from the end user. Furthermore, the information must be understandable to students and directly and efficiently accessible to practitioners.
Notably, many other currently established VOs facilitate wide-spread collaborative efforts to process huge datasets (petabytes of satellite images, collider data, astronomical observations, etc.) and require a network of petaflop-range supercomputers to solve specific grand-challenge problems. In this sense, EVOCD is different: it is a cyberspace where the participants can solve their own scientific and engineering problems. On the other hand, EVOCD complements the efforts of nanoHub , 3D Material Atlas , MatDL , NIST Data Gateway , and when linked together with these portals, it will become part of the global ICME cyberinfrastructure, a federation similar in concept to that created by caBIG™.