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

DMREF：COUPLED：未发现的压电的计算和设计相关实验

• 批准号: 1534503
• 负责人: Geoff Brennecka
• 金额: $ 150万
• 依托单位: Colorado School of Mines
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2015
• 资助国家: 美国
• 起止时间: 2015-09-01 至 2020-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1534503&HistoricalAwards=false
• 关键词: DMREF; COUPLED; Computation; Undiscovered; Piezoelectrics

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.

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组成部分，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选择具有中等性能的简单材料或复杂的合金，这些材料已经在几十年来为不相关的应用进行了经验优化。该项目将采用新兴的高通量计算和实验技术来发现和设计适用于所有使用场景的新型高性能压电材料，而不是主要关注单一类别的高应变材料的反复试验方法，最初的重点是氮化合金。通过开发和提供一个开放访问的计算和测量材料特性数据库，该项目将颠覆压电材料选择和设计的整个过程。国际工业咨询委员会将有助于确保新材料在多个行业的相关性和加速部署。该项目将培养具有创新思维的下一代劳动力，使用正确的工具和方法，新材料的开发只需几个月而不是几十年。技术：压电材料的一个吸引人的地方是它们在各种各样的应用中的实用性，但在许多情况下，在一个应用空间中对应的最佳性能的材料参数与其他应用所需的材料参数共享很少。基于密度泛函理论（DFT）的计算方法现在可以计算材料的特性，如弹性顺应性、静态介电常数、压电系数和机电耦合因子，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数学工具来指导设计和量化不确定性，该项目将开发一个开放访问的计算和测量压电特性数据库。这些数据还将通过一个由（免费）国际工业咨询委员会建议的可搜索参数集组成的门户网站转化为有用的信息。该项目将结合高通量模拟和实验技术，以发现和设计适用于所有使用场景的新型高性能压电材料，最初的重点是氮化合金。氮化物压电材料领域非常适合展示材料设计的前景，因为合适的计算工具已经存在，氧化物压电材料几十年的经验结果可以在巨大的空白空间内指导工作，现有和新兴的商业应用已经准备好快速采用。

项目成果

Thin film growth effects on electrical conductivity in entropy stabilized oxides

• DOI: 10.1016/j.jeurceramsoc.2020.12.021
• 发表时间: 2020-06
• 期刊: arXiv: Materials Science
• 作者: V. Jacobson;D. Diercks;B. To;A. Zakutayev;G. Brennecka

Characterization of Elastic Modulus Across the (Al 1–x Sc x )N System Using DFT and Substrate-Effect-Corrected Nanoindentation

使用 DFT 和基材效应校正纳米压痕表征 (Al 1–x Sc x )N 系统的弹性模量

• DOI: 10.1109/tuffc.2018.2862240
• 发表时间: 2018
• 期刊: and Frequency Control
• 作者: Wu, Dong;Chen, Yachao;Manna, Sukriti;Talley, Kevin;Zakutayev, Andriy;Brennecka, Geoff L.;Ciobanu, Cristian V.;Constantine, Paul;Packard, Corinne E.
• 通讯作者: Packard, Corinne E.

Tuning the piezoelectric and mechanical properties of the AlN system via alloying with YN and BN

• DOI: 10.1063/1.4993254
• 发表时间: 2017-09-14
• 期刊: JOURNAL OF APPLIED PHYSICS
• 影响因子: 3.2
• 作者: Manna, Sukriti;Brennecka, Geoff L.;Ciobanu, Cristian V.
• 通讯作者: Ciobanu, Cristian V.

The role of Co valence in charge transport in the entropy‐stabilized oxide (Mg 0.2 Co 0.2 Ni 0.2 Cu 0.2 Zn 0.2 )O

Co 价态在熵稳定氧化物 (Mg 0.2 Co 0.2 Ni 0.2 Cu 0.2 Zn 0.2 )O 中电荷传输中的作用

• DOI: 10.1111/jace.18820
• 发表时间: 2022
• 期刊: Journal of the American Ceramic Society
• 影响因子: 3.9
• 作者: Jacobson, V.;Huang, J.;Titus, C. J.;Smaha, R. W.;Papac, M.;Lee, S. J.;Zakutayev, A.;Brennecka, G. L.
• 通讯作者: Brennecka, G. L.

Synthesis of Lanthanum Tungsten Oxynitride Perovskite Thin Films

• DOI: 10.1002/aelm.201900214
• 发表时间: 2019-06
• 期刊: Advanced Electronic Materials
• 影响因子: 6.2
• 作者: K. Talley;J. Mangum;C. Perkins;R. Woods‐Robinson;Aranyak Mehta;B. Gorman;G. Brennecka;A. Zakutayev