Thermodynamics of Interfaces: From Theory to Atomistic Modeling

材料界面在科学和技术的许多领域发挥着关键作用。该项目的目标是推进对界面热力学的基本理解，并研究施加的机械应力、化学成分、强界面曲率等关键因素对界面性质的影响。现有的配方界面热力学将被扩展到更一般的条件下，包括固体-流体界面在复杂的多组分系统受到强烈的非流体静力学应力，非相干和半相干的固体-固体界面，强烈弯曲的界面在纳米尺度。在所有的情况下，新的热力学关系将严格从热力学和统计力学的基本原理出发。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。模拟的目标是验证新的热力学关系，并生成特定材料系统中界面特性的定量数据。这项工作将提供一个理论框架的发展相形核，界面稳定性和其他材料的性能和现象的预测模型。它将有助于知识基础，使理论和计算发现的新材料的广泛的应用。非技术摘要：不同材料之间的界面是无处不在的，在许多自然现象和技术过程中至关重要。该项目将大大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。它将提高我们控制许多材料过程的能力，从超级合金的强化到纳米线的生长，再到纳米技术中的反应润湿和自组装。PI将通过组织关于跨学科主题的研讨会和专题讨论会，突出跨学科的界面热力学，增强该项目的更广泛影响。学生将获得统计和连续介质力学以及高性能计算方面的先进专业知识。该项目的成果将纳入研究生课程、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.