A New Method to Efficiently and Reliably Measure Ternary Diffusion Coefficients

一种高效、可靠测量三元扩散系数的新方法

• 批准号: 1904245
• 负责人: Ji-Cheng Zhao
• 金额: $ 35.9万
• 依托单位: University of Maryland, College Park
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2019
• 资助国家: 美国
• 起止时间: 2019-09-01 至 2023-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1904245&HistoricalAwards=false
• 关键词: New; Method; Efficiently; Reliably; Measure

NON-TECHNICAL SUMMARY:Diffusion coefficients are a measure of how fast atoms jump and the speed of intermixing between different elements (atoms) at various temperatures, thus they are some of the most fundamental materials properties that materials engineers need to design new materials for enhanced performance which can lead to higher efficiency and lower emissions for many devices. For instance, diffusion coefficients dictate how much a jet engine turbine blade would elongate at high temperatures during high speed rotation (a phenomenon called creep). Efficient methods have been developed to measure the diffusion coefficients between two elements (referred to as binary systems), but no efficient methods exist to measure the speed of intermixing among three elements (ternary systems). This study aims to develop a revolutionary method to speed up the measurements of diffusion coefficients of ternary systems. Wide application of this new high-throughput ternary diffusion measurement methodology and algorithms will lead to much more data to build databases to accelerate the design of more advanced materials to enhance US manufacturing competitiveness. One graduate student from an underrepresented group will be trained towards her/his PhD degree under the support of this project. Two undergraduate research assistants from diverse backgrounds will also be hired to work on this project to excite their interest in structural metals and to allow them to gain research experience.TECHNICAL SUMMARY: In addition to binary diffusion coefficients, ternary diffusion coefficients are essential to the establishment of reliable diffusion and mobility databases for multicomponent systems. Each set of reliable ternary diffusion coefficients (with cross terms) at one composition are usually measured from the composition intersection point of two separate diffusion couples (paths), which leads to very low efficiency. Approaches to extract ternary diffusion coefficients from a single diffusion couple can lead to very large errors. The objective of this study is to establish a revolutionary new methodology to reliably measure ternary diffusion coefficients at unprecedented efficiency, including rigorous evaluations of the cross diffusion terms. The new stacked-couple diffusion multiples (SCDMs) have the capability to create numerous composition intersection points across the ternary composition space. Forward simulation analysis (FSA) of numerous composition profiles collected from each SCDM will allow extraction of reliable ternary diffusion coefficients across wide compositions in ternary systems. In essence, one SCDM can be used to collect reliable ternary diffusion coefficients of entire ternary systems. This study will demonstrate this new methodology and validate it using the Fe-Co-Ni ternary system for which reliable diffusion coefficients are available for a direct comparison. Copious new ternary diffusion coefficients will then be obtained for 10 ternary systems inside the Fe-Co-Ni-Cr-Cu system that is a good model system for high entropy alloys (multi-principal element alloys). During this study, approaches and algorithms for 2-dimensional ternary diffusion simulations with the presence of phase interfaces (e.g. bcc/fcc) will be developed to enable efficient and reliable extraction of ternary diffusion coefficients in multi-phase ternary systems. The new methodology will enable unprecedented efficiency in measuring reliable ternary diffusion coefficients for accelerated establishment of multicomponent diffusion (mobility) databases for accurate simulation of materials processes. Accurate kinetic simulations will help accelerate new materials design and processing optimization to enhance the US manufacturing competitiveness. The methodology may also be extended to systematically and efficiently measure diffusion coefficients of multicomponent (beyond ternary) systems in the future.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.

非技术摘要：扩散系数是原子如何跳速和在各种温度下不同元素（原子）之间混合的速度的量度，因此它们是材料工程师需要设计的一些最基本的材料属性，以增强性能，从而可以增强性能，从而降低许多设备的效率和较低的发射。例如，扩散系数决定了在高速旋转期间高温下喷气发动机涡轮刀片在高温下的伸长量（一种称为蠕变的现象）。已经开发了有效的方法来测量两个元素之间的扩散系数（称为二进制系统），但是没有有效的方法来测量三个元素（三元系统）之间混合的速度。这项研究旨在开发一种革命性的方法来加快三元系统扩散系数的测量。这种新的高通量三元扩散测量方法和算法的广泛应用将导致更多数据来构建数据库，以加速更先进的材料的设计，以增强美国制造业的竞争力。在该项目的支持下，将对一名人数不足小组的一名研究生接受博士学位的培训。来自不同背景的两名本科研究助理还将聘请该项目来激发他们对结构金属的兴趣并允许他们获得研究经验。技术摘要：除了二进制扩散系数外，三元扩散系数，对于建立可靠的扩散和移动性数据库系统，三元扩散系数对于建立了多配学。通常从两个单独的扩散夫妻（路径）的组成相交点（路径）的组成相交点（路径）测量的每组可靠的三元扩散系数（带有交叉项），这会导致非常低的效率。从单个扩散夫妇中提取三元扩散系数的方法可能导致非常大的误差。这项研究的目的是建立一种革命性的新方法，以可靠地测量前所未有的效率的三元扩散系数，包括对交叉扩散术语的严格评估。新的堆叠组扩散倍数（SCDM）具有在整个三元组成空间上创建许多组成相交点的能力。从每个SCDM收集的众多组成曲线的正向模拟分析（FSA）将允许在三元系统中跨宽组成中提取可靠的三元扩散系数。从本质上讲，一个SCDM可用于收集整个三元系统的可靠三元扩散系数。这项研究将证明这种新方法，并使用Fe-Co-Ni三元系统进行验证，可靠的扩散系数可直接比较。然后，将为Fe-Co-Ni-Cr-Cu系统内的10个三元系统获得大量新的三元扩散系数，该系统是高熵合金（多元素元素合金）的良好模型系统。在这项研究中，将开发出具有相接口（例如BCC/FCC）的二维三元扩散模拟的方法和算法，以实现多相三元系统中三元扩散系数的有效且可靠地提取三元扩散系数。新方法将使前所未有的效率能够测量可靠的三元扩散系数，以加速建立多组分扩散（迁移率）数据库，以精确模拟材料过程。准确的动力学模拟将有助于加速新材料设计和加工优化，以增强美国制造业的竞争力。该方法还可以扩展到将来的多组分（超越三元）系统的系统和有效衡量的扩散系数。该奖项反映了NSF的法定任务，并认为值得通过基金会的知识分子优点和更广泛的影响审查标准来评估通过评估的支持。

项目成果

Recommendations for simplified yet robust assessments of atomic mobilities and diffusion coefficients of ternary and multicomponent solid solutions

对三元和多组分固溶体的原子迁移率和扩散系数进行简化而稳健的评估的建议

• DOI: 10.1016/j.scriptamat.2021.114227
• 发表时间: 2022
• 期刊: Scripta Materialia
• 影响因子: 6
• 作者: Zhong, Wei;Zhao, Ji-Cheng
• 通讯作者: Zhao, Ji-Cheng

Diffusion Coefficients and Phase Equilibria of the Cu-Zn Binary System Studied Using Diffusion Couples

使用扩散偶研究铜锌二元体系的扩散系数和相平衡

• DOI: 10.1007/s11669-020-00831-3
• 发表时间: 2020
• 期刊: Journal of Phase Equilibria and Diffusion
• 影响因子: 1.4
• 作者: Eastman, Christopher M.;Zhang, Qiaofu;Zhao, Ji-Cheng
• 通讯作者: Zhao, Ji-Cheng

High-Throughput and Systematic Study of Phase Transformations and Metastability Using Dual-Anneal Diffusion Multiples

使用双退火扩散多次进行相变和亚稳态的高通量系统研究

• DOI: 10.1007/s11661-020-05915-w
• 发表时间: 2020
• 期刊: Metallurgical and Materials Transactions A
• 作者: Zhao, Ji-Cheng

A simple yet general model of binary diffusion coefficients emerged from a comprehensive assessment of 18 binary systems

• DOI: 10.1016/j.actamat.2021.117077
• 发表时间: 2021-08
• 期刊: Acta Materialia
• 影响因子: 9.4
• 作者: W. Zhong;Qiaofu Zhang;Ji-Cheng Zhao

Nonlinear Arrhenius behavior of self-diffusion in β−Ti and Mo

β-Ti 和 Mo 中自扩散的非线性阿伦尼乌斯行为

• DOI: 10.1103/physrevmaterials.6.063402
• 发表时间: 2022
• 期刊: Physical Review Materials
• 影响因子: 3.4
• 作者: Wang, Yaxian;Chen, Zhangqi;Windl, Wolfgang;Zhao, Ji-Cheng
• 通讯作者: Zhao, Ji-Cheng