Abstract
The Center for Predictive Integrated Structural Materials Science (PRISMS Center) is creating a unique framework for accelerated predictive materials science and rapid insertion of the latest scientific knowledge into next-generation ICME tools. There are three key elements of this framework. The first is a suite of high-performance, open-source integrated multi-scale computational tools for predicting microstructural evolution and mechanical behavior of structural metals. Specific modules include statistical mechanics, phase field, crystal plasticity simulation and real-space DFT codes. The second is the Materials Commons, a collaboration platform and information repository for the materials community. The third element of the PRISMS framework is a set of integrated scientific “Use Cases” in which these computational methods are linked with experiments to demonstrate the ability for improving our predictive understanding of magnesium alloys, in particular, the influence of microstructure on monotonic and cyclic mechanical behavior. This paper reviews progress toward these goals and future plans.
Original language | English |
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Pages (from-to) | 2298-2314 |
Number of pages | 17 |
Journal | JOM |
Volume | 70 |
Issue number | 10 |
DOIs | |
State | Published - Oct 1 2018 |
Externally published | Yes |
Funding
This work was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering under Award#DE-SC0008637 as part of the Center for Predictive Integrated Structural Materials Science (PRISMS Center) at University of Michigan. We also acknowledge the financial cost-share support of University of Michigan College of Engineering and Office of the Vice President for Research. The PRISMS Center supports methods development and software engineering in CASM. Methodology related to effective Hamiltonians to be implemented in future versions of CASM is supported by the National Science Foundation under Awards DMR-1410242, DMR-1436154 and OAC-1642433. The DFT-FE software development has in major part been supported by DoE-BES with the pseudopotential part of the work supported by the PRISMS Center and the all-electron part of the work supported by DE-SC0017380. DFT-FE software development has in major part been supported by DoE-BES with the pseudopo-tential part of the work supported by the PRISMS Center and the all-electron part of the work supported by DE-SC0017380. This work was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering under Award#DE-SC0008637 as part of the Center for Predictive Integrated Structural Materials Science (PRISMS Center) at University of Michigan. We also acknowledge the financial cost-share support of University of Michigan College of Engineering and Office of the Vice President for Research. The PRISMS Center supports methods development and software engineering in CASM. Methodology related to effective Hamiltonians to be implemented in future versions of CASM is supported by the National Science Foundation under Awards DMR-1410242, DMR-1436154 and OAC-1642433. The The Materials Genome Initiative (MGI) established that the acceleration of the process of materials discovery and development is a major national need, and identified the development of open-source software and a materials information infrastructure as important goals of MGI.2Development of community-based open-source, computationally efficient and integrated codes is a major opportunity for rapid advancement of computational materials science and engineering and is a primary focus of the Center for Predictive Integrated Structural Materials Science (PRISMS Center) described in this article. The PRISMS Center was established in 2012 and is a multi-year, multi-investigator activity funded by the U.S. Department of Energy Basic Energy Science flagship MGI program ‘‘predictive theory and modeling’’.