"Enhancing the performance limits of nano-structured materials through atomistic modeling, experimental validation and design optimization"

人们常说，通往成功的道路是由失败铺就的。材料技术尤其如此；了解材料如何失效，为使其变得更好铺平了道路。尽管近几十年来通过纳米技术取得了重大突破，但先进材料通常只有其固有极限的十分之一或更少，我们不明白为什么会这样。先进结构材料的这种失败是在能源、医疗保健和航空航天等广泛工业部门开发未来技术的主要瓶颈。故障建模本身就是一个古老的问题--其新颖性来自于您在描述故障的数学模型中输入的细节的准确性。在过去，对材料失效的建模一直是临时的和经验性的。这位材料科学家的梦想是把材料的基本细节放入一个模型中，然后准确地预测它的失效，而不需要求助于特殊的参数。通过计算材料科学和实验验证的明智协调，这一梦想开始变得可能实现。该项目旨在摆脱失效模型的经验主义，并在计算材料设计方面取得明确的进展。 我们的重点将是利用计算材料科学在新的纳米结构材料系统中进行失效建模。最先进的原子模拟技术将被用来研究各种材料系统的失效：纳米晶微桁架混杂材料、纳米复合材料和纳米工程合金。目前的研究计划旨在实现两个主要目标： (1)开发和实验验证计算模型，该模型可以准确地预测这些材料的性能和失效，而不求助于经验参数，以及 (2)提出了通过纳米级的改性提高材料性能极限的途径。 申请者希望通过有效地将原子失效建模与实验验证和设计优化相结合来开发新的材料设计。

It is often remarked that the road to success is paved with failure. This is particularly true for materials technology; understanding how materials fail paves the way to make them better. Despite significant breakthroughs in recent decades through nanotechnology, advanced materials typically fail at one-tenth or less of their intrinsic limits, and we do not understand why this is. This failure of advanced structural materials is a principal bottleneck for developing future technologies in a wide range of industrial sectors such as energy, healthcare and aerospace. By itself failure modeling is an age old problem - the novelty comes from the accuracy of details you put in the mathematical model that describes failure. In the past, modeling material failure has been ad-hoc and empirical. The material scientist's dream is to put in basic details of the material into a model and then predict its failure precisely without resorting to ad-hoc parameters. This dream is starting to become achievable through a judicious coordination of computational materials science and experimental validation. This project aims to take empiricism out of failure modeling and make clear-cut progress towards computational materials design. Our focus will be on failure modeling in novel nano-structured material systems using computational materials science. State of the art atomistic modeling techniques will be employed to study failure in a variety of materials systems: nanocrystalline microtruss hybrid materials, nanocomposites and nano-engineered alloys. The current research program aims to achieve two major goals: (1) Develop and experimentally validate computational models that can accurately predict properties and failure of these materials without resorting to empirical parameters, and (2) Suggest routes for improving material performance limits through modification at the nanometer level. The applicant's hope is to develop novel material designs by efficiently combining atomistic failure modeling with experimental validation and design optimization.