Collaborative Research: DMREF: Developing Damage Resistant Materials for Hydrogen Storage and Large-scale Transport.

随着氢经济的前景比以往任何时候都更接近现实，设计、开发和部署适当的材料以支持和维持氢基基础设施的前景是非常重要的。与发展氢兼容基础设施相关的重要科学挑战之一是了解氢引起材料降解的基本原理，并为储存和运输应用开发适当的抗氢材料。通过开发一个将由实验提供信息并与之集成的计算驱动的多尺度建模平台，这个设计材料以革命和设计我们的未来(DMREF)项目旨在加快发现氢脆控制机制的步伐。根据材料基因组倡议(MGI)的设想，该项目将致力于在能源运输部门从化石燃料运输过渡到氢气来源的过程中，更快地开发出耐氢材料。除了氢储存和运输领域，该项目获得的基本见解也可能有助于设计寿命更长的耐疲劳和耐腐蚀的亚表层钢结构，这也可以使许多其他行业的材料设计成为可能。该项目旨在促进关于裂纹尖端过程的基础知识，该过程控制疲劳载荷下的损伤积累和扩展，以及氢在使材料更容易断裂中的作用。假设控制机制发生在裂纹尖端周围的塑性区，长度范围约为1-10微米，对于连续介质理论来说太小了，无法预测，而对于原子模拟来说太大了，无法用蛮力来处理。这种在中尺度上的知识差距将通过一个紧密耦合的实验-计算程序来弥合。计算工作将建立在原子模拟、位错动力学模拟、晶体塑性和连续介质水平建模方面的最新进展的基础上。实验工作将利用改进和独特的能力，包括纳米压痕、X射线断层扫描(与布鲁克海文国家实验室合作)和氢环境中的现场测试(将在桑迪亚国家实验室进行)。通过多个长度尺度的模拟和实验相结合，可以建立一个经过实验验证的铁素体钢中氢对疲劳演化影响的多尺度模型。从这个项目中获得的见解有可能导致开发可靠的工程路线图，用于氢储存和运输结构的寿命预测和风险评估。该奖项反映了NSF的法定使命，并通过使用基金会的智力优势和更广泛的影响审查标准进行评估，被认为值得支持。

With the promise of a hydrogen economy being closer to reality than it has even been, there is an important need for the design, development, and deployment of appropriate materials that can support and sustain the promise of a hydrogen-based infrastructure. One of the important scientific challenges associated with developing a hydrogen-compatible infrastructure is an understanding of the fundamentals of hydrogen-induced degradation in materials and developing appropriate hydrogen-resistant materials for storage and transport applications. By developing a computationally driven multi-scale modeling platform that will be informed by, and integrated with, experiments, this Designing Materials to Revolutionize and Engineer our Future (DMREF) project aims to accelerate the pace at which the controlling mechanisms of hydrogen embrittlement are discovered. As envisioned by the Materials Genome Initiative (MGI), this project will aim to enable the faster development of hydrogen-resistant materials for the energy transportation sector as it transitions from the transport of fossil fuels to hydrogen-based sources. Beyond the field of hydrogen storage and transport, the fundamental insights obtained from this project could also be helpful in designing fatigue- and corrosion-resistant sub-surface steel structures with longer lifetimes, which could enable materials designs for many other industries as well.This project aims to advance fundamental knowledge of crack tip processes that control damage accumulation and propagation under fatigue loading and the role of hydrogen in making the material more susceptible to fracture. It is hypothesized that the controlling mechanisms occur in the plastic zone around the crack tip, over a length scale of about 1 to 10 microns, which is too small for continuum theory to be predictive and too large for atomistic simulations to handle by brute force. Such a knowledge gap at the mesoscale will be closed through a tightly coupled experimental-computational program. Computational efforts will build upon the recent advances made in atomistic simulations, dislocation dynamics simulations, with insights on crystal plasticity and continuum-level modeling. The experimental efforts will leverage improved and unique capabilities that include nanoindentation, x-ray tomography (in conjunction with Brookhaven National Laboratory), and in situ testing in hydrogen environments (to be conducted at Sandia National Laboratory). By combining modeling and experiments over multiple length-scales, an experimentally validated multi-scale model for hydrogen effects on fatigue evolution in ferritic steels could be established. Insights obtained from this project have the potential to lead to the development of reliable engineering roadmaps for life prediction and risk assessment for hydrogen storage and transport structures.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.