Collective Dynamics and Resonances of Phonons and Dislocations in Thermal Transport

热传输中声子和位错的集体动力学和共振

基本信息

批准号：
2121895
负责人：
Youping Chen
金额：
$ 60万
依托单位：
University of Florida
依托单位国家：
美国
项目类别：
Continuing Grant
财政年份：
2023
资助国家：
美国
起止时间：
2023-03-01 至 2026-02-28
项目状态：
未结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=2121895&HistoricalAwards=false
关键词：
Collective Dynamics Resonances Phonons Dislocations

项目摘要

NONTECHNICAL SUMMARYThis award supports research that will use atomic resolution computer models to determine the nature of interactions between dislocations and atomic vibrations in crystalline materials. Dislocations are ubiquitous defects that involve a sudden irregularity (such as the appearance of an extra row of atoms) in the atomic arrangement of crystalline materials. They often can move through the material when the material is under thermal or mechanical loading. The atoms in a crystal vibrate, with the amplitude of the vibrations increasing with temperature. The movement of dislocations through the crystal can be affected by their interactions with these vibrations in a manner similar to the effect that waves have on the motion of a boat as it moves through the water. This research will quantify such interactions and determine their effect on heat transport through the material. The results of this research will be of fundamental importance to the design of new materials for many applications of heat transport, such as thermoelectrics that can convert heat to electrical energy for a green economy. This award also supports the team’s educational and outreach activities. The PIs will design computational lecture series and mini projects to train undergraduate students every summer during the period of this project. The PIs will also reach out to women and minority students, and students with physical disabilities, to explore their research interests and provide them with research experiences. The datasets and source codes developed under this project will be made freely available to the computational materials science community. The research team will also organize a symposium at an international or national conference on the role of interactions of dislocations with crystal vibrations on heat transport.TEHCNICAL SUMMARYThis award supports research that will elucidate the microscopic processes that describe the interaction between dislocations and phonons and their implications for macroscopic materials phenomena, including plastic flow, internal friction, and thermal resistance. A general description for phonon-dislocation interaction that can provide a quantitative agreement with major experimental results has been a significant challenge, which has limited our understanding of this interaction as well as its effect on thermal transport. This research aims to address this challenge by establishing a multiscale methodology from machine learning of high-fidelity interatomic potentials to concurrent atomistic-continuum simulation of coupled dislocations dynamics and phonon transport. This will enable an accurate description of dislocations in the studies of phonon thermal transport, as well as a visualization of the transient processes of phonon scattering with multiscale details of the physical processes to identify the underlying mechanisms. This award also supports the team’s educational and outreach activities. The PIs will design computational lecture series and mini projects to train undergraduate students every summer during the period of this project. The PIs will also reach out to women and minority students, and students with physical disabilities, to explore their research interests and provide them with research experiences. The datasets and source codes developed under this project will be made freely available to the computational materials science community. The research team will also organize a symposium at an international or national conference on the role of interactions of dislocations with crystal vibrations on heat transport.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.

非技术摘要这一奖项支持将使用原子分辨率计算机模型来确定晶体材料中位错和原子振动之间相互作用的性质。位错是无处不在的缺陷，涉及晶体材料原子排列中突然的不规则性（例如额外的一排原子的出现）。当材料处于热载荷或机械载荷下时，它们通常可以通过材料移动。晶体振动中的原子，振动的放大器随温度而增加。脱位通过晶体的运动可能会受到它们与这些振动的相互作用，其方式类似于波浪在水中移动时对船的运动的影响。这项研究将量化这种相互作用，并确定它们对通过材料的热传输的影响。这项研究的结果对于在许多应用热传输的新材料的设计中至关重要，例如可以将热量转化为绿色经济的热电学。该奖项还支持团队的教育和外展活动。 PI将在该项目期间设计计算讲座系列和迷你项目，以每年夏天培训本科生。 PI还将与妇女和少数族裔学生以及身体残疾的学生接触，以探索他们的研究兴趣并为他们提供研究经验。该项目下开发的数据集和源代码将免费提供给计算材料科学界。研究小组还将在国际或全国性会议上组织一次研讨会，内容涉及脱位与晶体振动在热传输中的相互作用的作用。Tehcnical摘要这项奖项支持将阐明显微镜过程的研究，这些研究描述了脱位和声音之间的相互作用，及其对型塑料材料现象的影响，包括塑料流量，包括塑料差异，以及对塑料的影响，包括塑料且温度差异。可以提供与主要实验结果的定量一致性的声子脱位相互作用的一般描述是一个重大挑战，这限制了我们对这种相互作用的理解以及对热运输的影响。这项研究旨在通过从机器学习高保真性间潜在的机器学习到同时进行耦合脱位动力学和声子传输的原子 - 孔子模拟来解决这一挑战。这将使对声子热传输的研究中的错位进行准确的描述，以及使用物理过程的多尺度细节的声子散射的瞬态过程的可视化，以识别基本机制。该奖项还支持团队的教育和外展活动。 PI将在该项目期间设计计算讲座系列和迷你项目，以每年夏天培训本科生。 PI还将与妇女和少数族裔学生以及身体残疾的学生接触，以探索其研究兴趣并为她们提供研究经验。该项目下开发的数据集和源代码将免费提供给计算材料科学界。研究小组还将在国际或全国会议上组织一次研讨会，涉及与热运输中的脱位与晶体振动相互作用的作用。该奖项反映了NSF的法定任务，并通过使用基金会的智力优点和更广泛的影响来评估NSF的法定任务。

项目成果

期刊论文数量（2）

专著数量（0）

科研奖励数量（0）

会议论文数量（0）

专利数量（0）

Dislocation formation in the heteroepitaxial growth of PbSe/PbTe systems

PbSe/PbTe 系统异质外延生长中的位错形成

DOI：
10.1016/j.actamat.2023.119308
发表时间：
2023
期刊：
Acta Materialia
影响因子：
9.4
作者：
Li, Yang;Gu, Boyang;Diaz, Adrian;Phillpot, Simon R.;McDowell, David L.;Chen, Youping
通讯作者：
Chen, Youping

Dynamic interaction between phonons and edge dislocations in LiF

LiF 中声子和边缘位错之间的动态相互作用