Roadmap on multiscale materials modeling

van der Giessen, Erik; Schultz, Peter A.; Bertin, Nicolas; Bulatov, Vasily V.; Cai, Wei; Csányi, Gábor; Foiles, Stephen M.; Geers, M. D.; González, Carlos; Hütter, Markus; Kim, Woo Kyun; Kochmann, Dennis M.; LLorca, Javier; Mattsson, Ann E.; Rottler, Jörg; Shluger, Alexander; Sills, Ryan B.; Steinbach, Ingo; Strachan, Alejandro; Tadmor, Ellad B.

doi:10.1088/1361-651x/ab7150

Title: Roadmap on multiscale materials modeling

Journal Article · Mon Mar 23 00:00:00 EDT 2020 · Modelling and Simulation in Materials Science and Engineering

DOI:https://doi.org/10.1088/1361-651x/ab7150· OSTI ID:1658698

^[1];

^[2];

^[3]; Bulatov, Vasily V. ^[3]; Cai, Wei ^[4]; Csányi, Gábor ^[5];

^[2]; Geers, M. D. ^[6]; González, Carlos ^[7]; Hütter, Markus ^[6];

^[8]; Kochmann, Dennis M. ^[9];

^[7]; Mattsson, Ann E. ^[10]; Rottler, Jörg ^[11];

^[12]; Sills, Ryan B. ^[13];

^[14];

^[15]; Tadmor, Ellad B. ^[16]

Univ. of Groningen, Groningen (Netherlands). Zernike Inst. for Advanced Materials
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Stanford Univ., CA (United States)
Univ. of Cambridge (United Kingdom). Engineering Lab.
Eindhoven Univ. of Technology (Netherlands)
IMDEA Materials Inst., Madrid (Spain); Polytechnic Univ. of Madrid, Madrid (Spain)
Univ. of Cincinnati, OH (United States)
Federal Inst. of Technology (ETH), Zurich (Switzerland); California Inst. of Technology, Pasadena, CA (United States)
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Univ. of British Columbia, Vancouver, BC (Canada). Astronomy and Quantum Matter Inst.
Univ. College London (United Kingdom)
Sandia National Lab. (SNL-CA), Livermore, CA (United States)
Ruhr-Univ. Bochum, Bochum (Germany). Interdisciplinary Centre for Advanced Materials Simulations (ICAMS)
Purdue Univ., West Lafayette, IN (United States). Birck Nanotechnology Center
Univ. of Minnesota, Minneapolis, MN (United States)

Modeling and simulation is transforming modern materials science, becoming an important tool for the discovery of new materials and material phenomena, for gaining insight into the processes that govern materials behavior, and, increasingly, for quantitative predictions that can be used as part of a design tool in full partnership with experimental synthesis and characterization. Modeling and simulation is the essential bridge from good science to good engineering, spanning from fundamental understanding of materials behavior to deliberate design of new materials technologies leveraging new properties and processes. This Roadmap presents a broad overview of the extensive impact computational modeling has had in materials science in the past few decades, and offers focused perspectives on where the path forward lies as this rapidly expanding field evolves to meet the challenges of the next few decades. The Roadmap offers perspectives on advances within disciplines as diverse as phase field methods to model mesoscale behavior and molecular dynamics methods to deduce the fundamental atomic-scale dynamical processes governing materials response, to the challenges involved in the interdisciplinary research that tackles complex materials problems where the governing phenomena span different scales of materials behavior requiring multiscale approaches. The shift from understanding fundamental materials behavior to development of quantitative approaches to explain and predict experimental observations requires advances in the methods and practice in simulations for reproducibility and reliability, and interacting with a computational ecosystem that integrates new theory development, innovative applications, and an increasingly integrated software and computational infrastructure that takes advantage of the increasingly powerful computational methods and computing hardware.

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Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division

Grant/Contract Number:: AC52-07NA27344; SC0010412; NA0003525

OSTI ID:: 1658698

Report Number(s):: LLNL-JRNL-787808; 985662

Journal Information:: Modelling and Simulation in Materials Science and Engineering, Vol. 28, Issue 4; ISSN 0965-0393

Publisher:: IOP PublishingCopyright Statement

Country of Publication:: United States

Language:: English

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