DMREF: COUPLED: Computation Of Undiscovered Piezoelectrics and Linked Experiments for Design

非技术：压电材料在电能和机械能之间转换，是许多现代设施的关键部件，包括超声波、无线通信、无数传感器和能量收集器。如今，压电器件的设计者被迫要么选择性能中等的简单材料，要么选择经过数十年经验优化的复杂合金，以满足无关应用。该项目不再是过去主要关注某一类高应变材料的试错方法，而是使用新兴的高通量计算和实验技术，能够发现和设计适用于所有使用场景的新的高性能压电材料，最初的重点是氮化物合金。通过开发和提供一个可公开访问的计算和测量材料属性数据库，该项目将颠覆压电材料选择和设计的整个过程。一个国际工业咨询委员会将有助于确保相关性，并加快新材料在多个行业的部署。该项目将培训下一代劳动力的创新思维，即使用正确的工具和方法，新材料的开发可能需要几个月而不是几十个月。TECHNICAL：压电学的一个吸引力是它们在各种应用中的实用性，但在许多情况下，与一个应用空间中的最佳性能对应的材料参数与其他应用所需的材料参数几乎没有共享。基于密度泛函理论(DFT)的计算方法现在可以计算材料的性质，如弹性柔度、静态介电常数、压电系数和机电耦合系数，这些计算可以与新兴的高通量筛选方法相结合。利用高通量制造、表征和测量能力，以及指导设计和量化不确定性的数学工具，该项目将开发一个可开放访问的计算和测量压电性能的数据库。按照(免费)国际工业咨询委员会的建议，这些数据还将通过一个由可搜索参数集组成的门户网站转换为有用的信息。该项目将结合高通量模拟和实验技术，以便能够发现和设计适用于所有使用场景的新的高性能压电材料，最初的重点是氮化物合金。氮化物压电学领域非常适合展示材料设计的前景，因为已经存在适当的计算工具，氧化物压电学数十年的经验结果可以在巨大的机会空间中指导工作，现有的和新兴的商业应用将迅速采用。

NON-TECHNICAL:Piezoelectric materials convert between electrical and mechanical energies and are critical components of many modern amenities, including ultrasound, wireless communication, innumerable sensors, and energy harvesters. Designers of piezoelectric devices today are forced to select either simple materials with moderate performance or complex alloys that have been empirically optimized over decades for unrelated applications. Instead of the historical trial-and-error approach focused primarily on a single class of high strain materials, this project will use emerging high-throughput computation and experimental techniques to enable discovery and design of new high-performance piezoelectric materials relevant across all use scenarios with an initial focus on nitride alloys. By developing and providing an openly-accessible database of both calculated and measured material properties, this project will invert the entire process of piezoelectric materials selection and design. An international industrial advisory board will help to ensure relevance and accelerate deployment of new materials across multiple industries. The project will train members of the next generation workforce in the innovative mindset that with the right tools and approaches, new material development can take months rather than decades.TECHNICAL:One attraction of piezoelectrics is their utility across a huge variety of applications, but in many cases, the materials parameters corresponding to optimal performance in one application space share little with those needed for other applications. Computational methods based on density functional theory (DFT) can now calculate materials properties such as elastic compliance, static permittivity, piezoelectric coefficients, and electromechanical coupling factors, and these calculations can be combined with emerging high-throughput screening methods. Using high-throughput fabrication, characterization, and measurement capabilities as well as the mathematical tools to guide design and quantify uncertainty, this project will develop an openly accessible database of calculated and measured piezoelectric properties. These data will also be converted to useful information via a web portal consisting of searchable parameter sets as suggested by a (no-fee) international industrial Advisory Board. This project will couple high-throughput simulation and experimental techniques to enable discovery and design of new high-performance piezoelectric materials relevant across all use scenarios with an initial focus on nitride alloys. The field of nitride piezoelectrics is perfect for demonstrating the promise of materials design because appropriate computational tools already exist, decades of empirical results in oxide piezoelectrics can guide work within the enormous white space of opportunity, and existing and emerging commercial applications are poised for rapid adoption.