Thermodynamics of Interfaces: From Theory to Atomistic Modeling

技术概述：材料界面在许多科学技术领域起着至关重要的作用。本项目的目标是促进对界面热力学的基本理解，并研究外加机械应力、化学成分、强界面曲率等关键因素对界面性质的影响。现有的界面热力学公式将扩展到更一般的条件，包括在强非流体静力作用下的复杂多组分系统中的固-液界面，非相干和半相干固-固界面，以及纳米尺度上的强弯曲界面。在所有情况下，新的热力学关系将从热力学和统计力学的基本原理出发严格推导出来。原子计算机模拟将使用大规模分子动力学、蒙特卡罗和其他计算技术进行。模拟的目标将是验证新的热力学关系，并为特定材料系统的界面特性生成定量数据。这项工作将为相成核、界面稳定性和其他材料性质和现象的预测模型的发展提供理论框架。它将为广泛应用的新材料的理论和计算发现提供知识基础。非技术总结：不同材料之间的界面无处不在，在许多自然现象和技术过程中至关重要。该项目将极大地推进对界面的基本理解，并为计算预测和发现新材料提供新的能力。该项目预计将影响材料科学、物理、化学、生物和技术的几个领域。它将增强我们控制许多材料过程的能力，从高温合金的强化到纳米线的生长，再到纳米技术中的反应性润湿和自组装。PI将通过组织跨学科主题的研讨会和专题讨论会来加强项目的广泛影响，突出跨学科的界面热力学。学生将获得统计、连续介质力学和高性能计算方面的高级专业知识。该项目的结果将被纳入研究生课程，学生项目和高中报告。

TECHNICAL SUMMARY:Materials interfaces play a critical role in many areas of science and technology. The goal of this project is to advance the fundamental understanding of interface thermodynamics and investigate the effects of applied mechanical stresses, chemical composition, strong interface curvature other critical factors on interface properties. The existing formulations of interface thermodynamics will be extended to more general conditions, including solid-fluid interfaces in complex multicomponent systems subject to strongly non-hydrostatic stresses, incoherent and semi-coherent solid-solid interfaces, and strongly curved interfaces at the nano-scale. In all cases, new thermodynamic relations will be rigorously derived starting from the fundamental principles of thermodynamics and statistical mechanics. Atomistic computer simulations will be performed using large-scale molecular dynamics, Monte Carlo and other computational techniques. The goal of the simulations will be to verify the new thermodynamic relations and generate quantitative data for interface properties in specific materials systems. This work will provide a theoretical framework for the development of predictive models of phase nucleation, interface stability and other materials properties and phenomena. It will contribute to the knowledge basis enabling theoretical and computational discovery of new materials for a broad range of applications.NON-TECHNICAL SUMMARY:Interfaces between different materials are ubiquitous and critically important in many natural phenomena and technological processes. This project will drastically advance the fundamental understanding of interfaces and provide new capabilities for computational prediction and discovery of new materials. The project is expected to impact several areas of materials science, physics, chemistry, biology and technology. It will enhance our ability to control many materials processes, ranging from the strengething of superalloys to the growth of nano-wires, to reactive wetting and self-assembly in nano-technology. The PI will enhance the broader impact of the project by organizing workshops and symposia on interdisciplinary topics highlighting interface thermodynamics across disciplines. Students will gain advanced expertise in statistical and continuum mechanics and high performance computing. The results of the project will be incorporated into graduate courses, student projects and high-school presentations.