Roadmap on multiscale materials modeling
Roadmap on multiscale materials modeling
复制标题
多尺度材料建模路线图
DOI：
10.1088/1361-651x/ab7150
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发表时间：
2020-03
影响因子：
1.8
通讯作者：
E. Giessen;P. Schultz;N. Bertin;V. Bulatov;W. Cai;Gábor Csányi;S. Foiles;M. Geers;C. González;M. Hütter;Woo Kyun Kim;D. Kochmann;J. Llorca;A. Mattsson;J. Rottler;A. Shluger;R. Sills;I. Steinbach;A. Strachan;E. Tadmor
中科院分区：
文献类型：
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作者：
E. Giessen;P. Schultz;N. Bertin;V. Bulatov;W. Cai;Gábor Csányi;S. Foiles;M. Geers;C. González;M. Hütter;Woo Kyun Kim;D. Kochmann;J. Llorca;A. Mattsson;J. Rottler;A. Shluger;R. Sills;I. Steinbach;A. Strachan;E. Tadmor
建模和模拟正在改变现代材料科学，成为发现新材料和材料现象、深入了解控制材料行为的过程的重要工具，并且越来越多地成为定量预测的重要工具，可以与实验合成和表征充分合作，用作设计工具的一部分。建模和仿真是从优秀科学到优秀工程的重要桥梁，涵盖从对材料行为的基本理解到利用新特性和工艺的新材料技术的精心设计。该路线图全面概述了计算建模在过去几十年中对材料科学产生的广泛影响，并提供了关于随着这个快速扩展的领域不断发展以应对未来几十年挑战的前进道路的重点观点。该路线图提供了不同学科内进展的观点，例如用于模拟介观行为的相场方法和用于推导控制材料响应的基本原子尺度动力学过程的分子动力学方法，以及解决复杂材料问题的跨学科研究所涉及的挑战，其中控制现象跨越需要多尺度方法的不同尺度的材料行为。从理解基本材料行为到开发定量方法来解释和预测实验观察结果的转变，需要在模拟方法和实践方面取得进展，以实现可重复性和可靠性，并与计算生态系统进行交互，该生态系统集成了新理论开发、创新应用以及利用日益强大的计算方法和计算硬件的日益集成的软件和计算基础设施。
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.