Collaborative Research: Mesoscopic Defect Field Interactions in Materials with High Number Density of Interfaces

合作研究：高界面数密度材料中的细观缺陷场相互作用

• 批准号: 1761512
• 负责人: Youping Chen
• 金额: $ 20.27万
• 依托单位: University of Florida
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2018
• 资助国家: 美国
• 起止时间: 2018-08-15 至 2022-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1761512&HistoricalAwards=false
• 关键词: Collaborative; Research; Mesoscopic; Defect; Field

Deformation behavior of crystalline materials is highly complex, owing to a hierarchy of length scales that describes their structural makeup. Interfaces link distinct crystal structures or material phases at these various length scales. The interactions of crystalline defects with interfaces are chiefly responsible for the emergent material behavior at the application scale. The collective interactions of defects and interfaces through multiple scales up to the higher scale of everyday applications have been extremely challenging to resolve experimentally and have also not been captured using computer simulations to the desired sophistication. This is a significant obstacle to the understanding of the behavior of complex materials, where high density of specific interfaces is instrumental in achieving superior functional and/or mechanical properties. This research aims to address this challenge through the study of superlattices and metamaterials by exploiting and further advancing an atomistic-to-continuum scale method. It is expected that this research will significantly promote the fields of mechanics of materials and computational materials science, with commensurate impact on the rapidly developing field of computational materials design, which will advance national health, prosperity, and welfare. This work is also expected to have substantial broader impact through training of undergraduate students in high-performance computing, graduate curriculum enhancements, and dissemination of codes to the wider community. The project will also reach out to engage students from underrepresented groups.Superlattices and metamaterials represent two emerging material systems that derive their exceptional properties from structure rather than composition. With their well-ordered periodic interfaces and structure, superlattices and metamaterials provide model systems amenable to systematic study of the collective role of interfaces on evolving defect structures. The goal of this collaborative effort is to demonstrate the collective role of interfaces and defects on mechanical properties by studying this special class of material systems by using an advanced Concurrent Atomistic-Continuum (CAC) approach. It is expected that this research will identify the dominant deformation mechanisms as well as the key structural variables that control the materials behavior and the underlying mechanisms, explore the critical length scale or structural parameters at which the materials exhibit a transition from ductile to brittle behavior, and investigate the fundamental phenomena that control the plastic flow and fracture behaviors in these material systems.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.

由于描述其结构组成的长度尺度层次结构，晶体材料的变形行为非常复杂。界面以不同的长度尺度连接不同的晶体结构或材料相。晶体缺陷与界面的相互作用是造成应用规模上出现的材料行为的主要原因。从多个尺度到更高尺度的日常应用，缺陷和界面的集体相互作用对于通过实验解决是极具挑战性的，并且也没有使用计算机模拟捕获到所需的复杂性。这是理解复杂材料行为的一个重大障碍，其中高密度的特定界面有助于实现卓越的功能和/或机械性能。本研究旨在通过利用和进一步推进原子到连续尺度方法来研究超晶格和超材料来应对这一挑战。预计这项研究将极大地促进材料力学和计算材料科学领域的发展，并对快速发展的计算材料设计领域产生相应的影响，从而促进国民的健康、繁荣和福利。这项工作预计还将通过对本科生进行高性能计算方面的培训、研究生课程的改进以及向更广泛的社区传播代码来产生更广泛的影响。该项目还将吸引来自代表性不足群体的学生。超晶格和超材料代表了两种新兴材料系统，它们的特殊性能来自于结构而不是成分。凭借其良好有序的周期性界面和结构，超晶格和超材料提供了适合系统研究界面对不断演变的缺陷结构的集体作用的模型系统。这项合作的目标是通过使用先进的并发原子连续体 (CAC) 方法研究此类特殊材料系统，展示界面和缺陷对机械性能的集体作用。预计这项研究将确定主要的变形机制以及控制材料行为和潜在机制的关键结构变量，探索材料表现出从延性到脆性行为转变的临界长度尺度或结构参数，并研究控制这些材料系统中塑性流动和断裂行为的基本现象。该奖项反映了 NSF 的法定使命，并通过使用基金会的智力价值和更广泛的影响审查标准进行评估，被认为值得支持。

项目成果

Si/Ge (111) Semicoherent Interfaces: Responses to an In‐Plane Shear and Interactions with Lattice Dislocations

Si/Ge (111) 半相干界面：对面内剪切的响应以及与晶格位错的相互作用

• DOI: 10.1002/pssb.202000274
• 发表时间: 2020-08-22
• 期刊: physica status solidi (b)
• 作者: Shuozhi Xu;Yang Li;Youping Chen
• 通讯作者: Youping Chen

Metallic glass instability induced by the continuous dislocation absorption at an amorphous/crystalline interface

非晶/晶界面连续位错吸收引起的金属玻璃不稳定性

• DOI: 10.1016/j.actamat.2020.02.038
• 发表时间: 2020-05
• 期刊: Acta Materialia
• 影响因子: 9.4
• 作者: Phan, Thanh;Rigelesaiyin, Ji;Chen, Youping;Bastawros, Ashraf;Xiong, Liming
• 通讯作者: Xiong, Liming

Interference, scattering, and transmission of acoustic phonons in Si phononic crystals

硅声子晶体中声子的干涉、散射和传输

• DOI: 10.1016/j.actamat.2021.117481
• 发表时间: 2022-02
• 期刊: Acta Materialia
• 影响因子: 9.4
• 作者: Li, Yang;Diaz, Adrian;Chen, Xiang;McDowell, David L.;Chen, Youping
• 通讯作者: Chen, Youping

Erratum: “Concurrent atomistic-continuum modeling of crystalline materials” [J. Appl. Phys. 126, 101101 (2019)]

勘误表：“晶体材料的并行原子连续介质建模”[J.

• DOI: 10.1063/5.0058089
• 发表时间: 2021-07
• 期刊: Journal of Applied Physics
• 影响因子: 3.2
• 作者: Chen, Youping;Shabanov, Sergei;McDowell, David L.
• 通讯作者: McDowell, David L.

Misfit dislocation structure and thermal boundary conductance of GaN/AlN interfaces

GaN/AlN界面的失配位错结构和热边界电导

• DOI: 10.1063/5.0049662
• 发表时间: 2021-07-15
• 期刊: Journal of Applied Physics
• 影响因子: 3.2
• 作者: Jiaqi Sun;Yang Li;Y. Karaaslan;C. Sevik;Youping Chen
• 通讯作者: Youping Chen