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.

非技术性：压电材料可在电能和机械能之间进行转换，是许多现代设施的关键组件，包括超声波、无线通信、无数传感器和能量采集器。如今，压电器件的设计者被迫选择要么具有中等性能的简单材料，要么选择经过数十年针对不相关应用的经验优化的复杂合金。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与所有使用场景相关的新型高性能压电材料，而不是主要关注单一类别高应变材料的历史试错方法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。国际工业顾问委员会将有助于确保新材料在多个行业的相关性并加速其部署。该项目将为下一代劳动力成员提供创新思维培训，即通过正确的工具和方法，新材料的开发可能需要数月而不是数十年的时间。 技术：压电材料的一个吸引力在于其在各种应用中的实用性，但在在许多情况下，一个应用空间中与最佳性能相对应的材料参数与其他应用所需的参数几乎没有共同之处。基于密度泛函理论（DFT）的计算方法现在可以计算弹性柔量、静态介电常数、压电系数和机电耦合因子等材料特性，并且这些计算可以与新兴的高通量筛选方法相结合。该项目将利用高通量制造、表征和测量功能以及数学工具来指导设计和量化不确定性，开发一个可公开访问的计算和测量压电特性的数据库。这些数据还将根据（免费）国际工业咨询委员会的建议，通过包含可搜索参数集的门户网站转换为有用信息。该项目将结合高通量模拟和实验技术，以发现和设计与所有使用场景相关的新型高性能压电材料，最初重点关注氮化物合金。氮化物压电材料领域非常适合展示材料设计的前景，因为已经存在适当的计算工具，数十年的氧化物压电材料经验结果可以指导巨大的空白空间内的工作，并且现有和新兴的商业应用已准备好快速采用。

项目成果

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: 2018-11
• 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.

High-Throughput Selection and Experimental Realization of Two New Ce-Based Nitride Perovskites: CeMoN 3 and CeWN 3

两种新型 Ce 基氮化物钙钛矿：CeMoN 3 和 CeWN 3 的高通量选择和实验实现

• DOI: 10.1021/acs.chemmater.2c01282
• 发表时间: 2022-08
• 期刊: Chemistry of Materials
• 影响因子: 8.6
• 作者: Sherbondy, Rachel;Smaha, Rebecca W.;Bartel, Christopher J.;Holtz, Megan E.;Talley, Kevin R.;Levy;Perkins, Craig L.;Eley, Serena;Zakutayev, Andriy;Brennecka, Geoff L.
• 通讯作者: Brennecka, Geoff L.

Thin film growth effects on electrical conductivity in entropy stabilized oxides

薄膜生长对熵稳定氧化物电导率的影响

• DOI: 10.1016/j.jeurceramsoc.2020.12.021
• 发表时间: 2020-06-25
• 期刊: arXiv: Materials Science
• 作者: V. Jacobson;D. Diercks;B. To;A. Zakutayev;G. Brennecka
• 通讯作者: G. Brennecka

Stability of epitaxial BiXO 3 phases by density-functional theory

通过密度泛函理论确定外延 BiXO 3 相的稳定性

• DOI: 10.1063/5.0008744
• 发表时间: 2020-08
• 期刊: APL Materials
• 影响因子: 6.1
• 作者: Walden, Michael R.;Ciobanu, Cristian V.;Brennecka, Geoff L.
• 通讯作者: Brennecka, Geoff L.

Review of high-throughput approaches to search for piezoelectric nitrides

寻找压电氮化物的高通量方法综述

• DOI: 10.1116/1.5125648
• 发表时间: 2019-12
• 期刊: Journal of Vacuum Science & Technology A
• 影响因子: 2.9
• 作者: Talley, Kevin R.;Sherbondy, Rachel;Zakutayev, Andriy;Brennecka, Geoff L.
• 通讯作者: Brennecka, Geoff L.