DMREF: Integrated Computational Framework for Designing Dynamically Controlled Alloy-Oxide Heterostructures

非技术描述：许多技术依赖于由化学性质非常不同的材料制成的异质结构。例子包括(i)喷气发动机中的涡轮叶片，（ii）依赖半导体氧化物异质结构的微电子应用，以及（iii）电化学储能装置，如所有固态电池。异质结构往往是不平衡的，由于非常不同的化学接近。这导致异质结构的演变，并伴随着其功能能力的退化。预测由不同化学成分组成的异质结构的演变仍然是材料科学中最大的挑战之一，并且需要对跨越不同长度和时间尺度的过程进行描述。主导异质结构演化的过程与固态中大多数其他非平衡过程是相同的。该项目将导致一个开放的可分发框架的发展，严格整合理论，实验和计算，以预测和阐明复杂材料异质结构的演变。它将解决材料基因组计划中的一个重要挑战，即在技术相关的长度和时间尺度上将复杂材料系统的组成化学物质的电子结构与其行为联系起来。技术描述：该项目的目的是开发一个严格的框架和伴随的预测基础设施，将多尺度计算与精确的实验表征相结合，以预测和阐明复杂异质结构和多相共存的演变。一个特定的重点将针对测量和预测在选定的模型合金的单独和联合氧化过程的热力学和动力学性质。待开发和集成的方法将更普遍地适用于金属相、半导体相和绝缘相之间的多相共存演化，其中演化需要原子扩散、电子传递、相成核和生长以及界面迁移。该活动将侧重于模型系统，为基准测试和验证多尺度模型提供一个清晰的案例，这些模型将原子过程的描述与连续长度尺度联系起来。一个主要的目标是定义氧化物/金属结构的稳定性和演变的设计标准。实验测量将与建模任务紧密结合，提供输入和验证。虽然重点是在模型系统中表现出一系列涉及不同相之间界面的动态现象的氧化，但工具和综合研究方法将适用于任何动态演变的异质结构系统，耦合原子和电子输运的相演变。这包括电池、燃料电池和腐蚀过程。

Non-technical Description: Many technologies rely on heterostructures made of materials with very different chemistries. Examples include (i) turbine blades in jet engines, (ii) microelectronic applications that rely on semiconductor-oxide heterostructures and (iii) electrochemical energy storage devices such as all solid-state batteries. Heterostructures are often out of equilibrium due to the close proximity of very different chemistries. This results in the evolution of the heterostructure with a concomitant degradation of its functional capabilities over time. Predicting the evolution of heterostructures consisting of widely differing chemistries remains one of the biggest challenges in materials science and requires a description of processes that span widely varying length and time scales. The processes that dominate heterostructure evolution are common to most other non-equilibrium processes in the solid state. This project will lead to the development of an openly distributable framework that rigorously integrates theory, experiment and computation to predict and elucidate the evolution of complex materials heterostructures. It will address an important challenge within the Materials Genome Initiative of linking the electronic structure of the constituent chemistries of a complex materials system to its behavior at technologically relevant length and time scales. Technical Description: The aim of this project is to develop a rigorous framework and accompanying predictive infrastructure that integrates multi-scale computation with precise experimental characterization to predict and elucidate the evolution of complex heterostructures and multi-phase coexistence. A specific focus will target the measurement and prediction of thermodynamic and kinetic properties of individual and combined oxidation processes in selected model alloys. The methods to be developed and integrated will be more generally applicable to evolving multi-phase coexistence between metallic, semiconducting and insulating phases, where evolution requires atomic diffusion, electron transport, phase nucleation and growth coupled with interface migration. The activity will focus on model systems presenting a clear case for benchmarking and validating multiscale models that bridge descriptions of atomistic processes with continuum length scales. A major objective is to define design criteria for the stability and evolution of oxide/metal structures. Experimental measurements will be tightly integrated with modeling tasks, providing both input and validation. While the emphasis is on oxidation in model systems that exhibit a range of dynamic phenomena involving interfaces between different phases, the tools and integrated research methodology will be applicable to any dynamically evolving heterostructure system coupling phase evolution with atomic and electronic transport. This includes batteries, fuel cells, and corrosion processes.