Thermodynamics of Interfaces: Theory to Atomistic Modeling

界面热力学：原子建模理论

基本信息

批准号：
2103431
负责人：
Yuri Mishin
金额：
$ 35.45万
依托单位：
George Mason University
依托单位国家：
美国
项目类别：
Continuing Grant
财政年份：
2021
资助国家：
美国
起止时间：
2021-06-01 至 2024-11-30
项目状态：
已结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=2103431&HistoricalAwards=false
关键词：
Thermodynamics Interfaces Theory Atomistic Modeling

项目摘要

NONTECHNICAL SUMMARYThis award supports theoretical and computational research aimed at advancing the fundamental understanding of grain boundary thermodynamics and kinetics by atomistic computer modeling. Interfaces in crystalline materials play an essential role in many areas of science and technology. Almost all engineering materials contain internal interfaces separating crystalline domains (grains) with different crystallographic orientations. These interfaces, called grain boundaries, often control the structural stability and properties of the material. For example, the solute elements in alloys often segregate to grain boundaries and make the alloy either stronger or catastrophically brittle. The design of new alloys heavily relies on the ability of researchers to understand and control grain boundary segregation and its effect on physical properties. In this project, The PI will investigate the mechanisms of grain boundary segregation and grain boundary diffusion in Cu-Ag and Al-Mg alloy systems. The research will uncover key relationships between the thermodynamic (segregation) and kinetic (diffusion and migration) grain boundary properties. A diverse set of representative boundaries will be tested to demonstrate the generality of the results across different grain boundary types.This project will impact several areas of materials science, physics, chemistry, and technology by expanding the fundamental knowledge of interface thermodynamics and kinetics, and by creating new capabilities for computational prediction of interface properties. To enhance the broader impacts, the PI will organize workshops and symposia on broad topics related to materials interfaces across different disciplines. The PI and the students will also visit local high schools and give popular presentations featuring computational materials science with examples based on this project. When teaching graduate courses at Mason, the PI will utilize this research as a source of examples for lectures, homework assignments, and topics of term projects.TECHNICAL SUMMARYThis award supports theoretical and computational research aimed at advancing the fundamental understanding of grain boundary thermodynamics and kinetics by atomistic computer modeling. Grain boundaries often control the structural stability, mechanical behavior, and physical properties of engineering materials. Specific goals of this project include: (1) Discover the fundamental mechanisms of grain boundary segregation and diffusion in alloys systems; (2) Investigate thermodynamics of grain boundary phase transformations; (3) Uncover relationships between the thermodynamic (segregation) and kinetic (diffusion) properties; (4) Investigate the solute drag effect by moving grain boundaries; and (5) Investigate the dynamic phase transformations in moving grain boundaries by direct molecular dynamics modeling. The primary approach to achieving these goals is a tight integration of molecular dynamics, Monte Carlo simulations, and the jump correlation analysis. Cu-Ag and Al-Mg alloys will be chosen as model systems. A diverse set of representative grain boundaries will be tested to demonstrate the generality of the results. This project will impact several areas of materials science, physics, chemistry, and technology by expanding the fundamental knowledge of interface thermodynamics and kinetics, and by creating new capabilities for computational prediction of interface properties. To enhance the broader impacts, the PI will organize workshops and symposia on broad topics related to materials interfaces across different disciplines. The PI and the students will also visit local high schools and give popular presentations featuring computational materials science with examples based on this project. When teaching graduate courses at Mason, the PI will utilize this research as a source of examples for lectures, homework assignments, and topics of term projects.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理论和计算研究，旨在通过原子计算机建模来促进晶界热力学和动力学的基本理解。晶体材料中的界面在科学技术的许多领域都起着重要作用。几乎所有工程材料都包含内部接口，将晶体域（晶粒）分开具有不同的晶体学方向。这些称为晶界的界面通常控制材料的结构稳定性和特性。例如，合金中的溶质元素通常会隔离到晶界，并使合金更坚固或灾难性地变脆。新合金的设计在很大程度上取决于研究人员理解和控制晶界隔离及其对物理特性的影响的能力。在该项目中，PI将研究Cu-Ag和Al-MG合金系统中晶界分离和晶界扩散的机理。该研究将发现热力学（分离）与动力学（扩散和迁移）晶界特性之间的关键关系。将测试各种代表性的边界，以证明在不同谷物边界类型中结果的普遍性。该项目将通过扩展界面热力学和动力学的基本知识，并为界面属性计算预测的新功能创造新的功能，从而影响材料科学，物理，化学和技术的多个领域。为了增强更广泛的影响，PI将在与不同学科的材料界面相关的广泛主题上组织研讨会和研讨会。 PI和学生还将访问当地的高中，并提供基于该项目的示例的计算材料科学的流行演讲。在梅森（Mason）教授研究生课程时，PI将利用这项研究作为讲座，家庭作业和术语项目主题的示例的来源。技术摘要这一奖项支持理论和计算研究，旨在促进对谷物边界热力学和动力学的基本了解。晶界通常控制工程材料的结构稳定性，机械行为和物理特性。该项目的具体目标包括：（1）发现合金系统中晶界隔离和扩散的基本机制；（2）研究晶界变换的热力学；（3）发现热力学（分离）与动力学（扩散）特性之间的关系；（4）通过移动晶界来研究溶质阻力效应；（5）通过直接分子动力学建模研究移动晶界的动态相变。实现这些目标的主要方法是分子动力学，蒙特卡洛模拟和跳跃相关分析的紧密整合。 Cu-Ag和Al-MG合金将被选为模型系统。将测试各种代表性的晶界，以证明结果的一般性。该项目将通过扩展界面热力学和动力学的基本知识，并为界面属性的计算预测创造新的功能，从而影响材料科学，物理，化学和技术的几个领域。为了增强更广泛的影响，PI将在与不同学科的材料界面相关的广泛主题上组织研讨会和研讨会。 PI和学生还将访问当地的高中，并提供基于该项目的示例的计算材料科学的流行演讲。在梅森（Mason）教授研究生课程时，PI将利用这项研究作为讲座，家庭作业和术语项目主题的示例来源。该奖项反映了NSF的法定任务，并被认为是通过基金会的知识分子优点和更广泛的审查标准通过评估来获得支持的。