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Key computational modeling issues in Integrated Computational Materials Engineering

机译：集成计算材料工程中的关键计算建模问题

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Designing materials for targeted performance requirements as required in Integrated Computational Materials Engineering (ICME) demands a combined strategy of bottom-up and top-down modeling and simulation which treats various levels of hierarchical material structure as a mathematical representation, with infusion of systems engineering and informatics to deal with differing model degrees of freedom and uncertainty. Moreover, with time, the classical materials selection approach is becoming generalized to address concurrent design of microstructure or mesostructure to satisfy product-level performance requirements. Computational materials science and multiscale mechanics models play key roles in evaluating performance metrics necessary to support materials design. The interplay of systems-based design of materials with multiscale modeling methodologies is at the core of materials design. In high performance alloys and composite materials, maximum performance is often achieved within a relatively narrow window of process path and resulting microstructures. Much of the attention to ICME in the materials community has focused on the role of generating and representing data, including methods for characterization and digital representation of microstructure, as well as databases and model integration. On the other hand, the computational mechanics of materials and multidisciplinary design optimization communities are grappling with many fundamental issues related to stochasticity of processes and uncertainty of data, models, and multiscale modeling chains in decision-based design. This paper explores computational and information aspects of design of materials with hierarchical microstructures and identifies key underdeveloped elements essential to supporting ICME. One of the messages of this overview paper is that ICME is not simply an assemblage of existing tools, for such tools do not have natural interfaces to material structure nor are they framed in a way that quantifies sources of uncertainty and manages uncertainty in representing physical phenomena to support decision-based design.
机译：根据综合计算材料工程（ICME）的要求，针对目标性能要求设计材料需要自下而上和自上而下的建模与仿真相结合的策略，该策略将各种层次的材料结构视为数学表示，并注入了系统工程和信息学以处理不同的模型自由度和不确定性。而且，随着时间的流逝，经典的材料选择方法变得越来越普遍，以解决微观结构或介观结构的并行设计，以满足产品级性能要求。计算材料科学和多尺度力学模型在评估支持材料设计所必需的性能指标方面起着关键作用。基于系统的材料设计与多尺度建模方法的相互作用是材料设计的核心。在高性能合金和复合材料中，通常会在相对狭窄的工艺路径和所产生的微结构窗口内实现最大性能。在材料界中，对ICME的大部分关注都集中在生成和表示数据的作用上，包括微观结构的表征和数字表示方法以及数据库和模型集成。另一方面，材料的计算力学和多学科设计优化社区正在努力解决与基于决策的设计中的过程随机性以及数据，模型和多尺度建模链的不确定性相关的许多基本问题。本文探讨了具有分层微观结构的材料设计的计算和信息方面，并确定了对支持ICME至关重要的关键欠发达元素。此概述文件的信息之一是ICME不仅仅是现有工具的集合，因为此类工具不具有与材料结构的自然接口，也没有以量化不确定性来源并管理代表物理现象的不确定性的方式进行构架支持基于决策的设计。

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