DMREF/GOALI/Collaborative Research: High-Throughput Simulations and Experiments to Develop Metallic Glasses

非技术描述：许多领域对高性能材料的需求不断增长，要求开发更复杂的材料。在这个项目中，一种新的材料发现方法将基于组合计算热力学和实验技术的进步而发展。大块金属玻璃将被作为示例材料，因为它们的技术潜力-它们可以被认为是高强度金属，可以像塑料一样形成-并且它们适合于开发一般方法。许多合金——大约有数千种——将同时被合成和表征。这些合金的变形能力，一种与玻璃形成能力相关的特性，将通过实验来测量。与玻璃相竞争的结晶相也将被表征。考虑到许多可能的晶体相的能量，这些晶体相将与原子模拟结果进行比较。由于玻璃形成能力的直接建模是不可能从第一性原理，相关性将建立在实验玻璃形成能力和竞争的晶体相从原子建模。通过这项研究，这种方法和相关性的发展将加速发现和部署先进材料的步伐。特别是对于大块金属玻璃，技术相关合金的潜在发展，特别是那些基于Cu或Al的合金，可以预期对社会产生持久的影响。技术描述：这一目标将通过组合从头算模拟、组合合成溅射成分扩散和高通量表征方法的综合方法来实现。为了大规模并行合成含有~ 1000种合金的复杂合金体系，本研究采用组合磁控溅射技术。组分库将使用特定的高通量方法来测量液相温度、成形性、热学和结构特性。在这种方法中，将产生大量的实验和计算数据，这些数据将被数据挖掘以识别相关性。而不是试图直接模拟玻璃的形成，策略将是整合实验和计算，以了解液体和竞争晶体状态的结构和能量方面与玻璃形成能力最相关。确定相关性是研究的一个关键方面，这些相关性将通过计算和实验相结合的手段用于寻找新的玻璃形成成分。

Non-Technical Description: The increasing demand for higher performing materials across many fields requires the development of ever more complex materials. In this project a novel materials discovery methodology will be developed based on advances in combinatorial computational thermodynamics and experimental techniques. Bulk metallic glasses will be taken as example materials because of their technological potential - they can be considered high-strength metals that can be formed like plastics - and their suitability for the development of a general methodology. Many alloys - on the order of thousands - will be synthesized and characterized simultaneously. The ability of these alloys to be deformed, a property that correlates with the glass forming ability, will be measured experimentally. The crystalline phases competing with the glassy phase will also be characterized. These crystalline phases will be compared with atomic modeling results considering the energy of many possible crystalline phases. Since direct modeling of the glass forming ability is not possible from first principles, correlations will be established between the experimental glass forming ability and the competing crystalline phases from atomic modeling. The development of such a methodology and correlation through this research will accelerate the pace of discovery and deployment of advanced materials. Specifically for bulk metallic glasses, the potential development of technologically relevant alloys, particularly those that are based on Cu or Al can be expected to have a lasting impact on society.Technical Description: This objective will be realized through an integrated approach of combinatorial ab-initio simulations, combinatorial synthesis of sputtered composition spreads, and high-throughput characterization methods. To massively parallel synthesize complex alloy systems comprising ~1,000 alloys, this research uses combinatorial magnetron sputtering. Compositional libraries will be characterized using specific high-throughput methods for measuring liquidus temperature, formability, thermal, and structural properties. Within such an approach a vast amount of experimental and computational data will be generated, which will be data-mined to identify correlations. Rather than trying to directly simulate glass formation, the strategy will be to integrate experiments and computations to understand which structural and energetic aspects of the liquid and competing crystalline state best correlate with glass forming ability. Identifying correlations is a key aspect of the research and these correlations will be used to search for new glass forming compositions through combined computational and experimental means.