CAREER: First-Principles Thermodynamics and Kinetics of Multi-Component Solids

职业：多组分固体的第一原理热力学和动力学

• 批准号: 0748516
• 负责人: Anton Van der Ven
• 金额: $ 40万
• 依托单位: Regents of the University of Michigan - Ann Arbor
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2008
• 资助国家: 美国
• 起止时间: 2008-09-01 至 2013-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0748516&HistoricalAwards=false
• 关键词: CAREER; First; Principles; Thermodynamics; Kinetics

TECHNICAL SUMMARY:This CAREER award supports an integrated computational research and education program to develop a rigorous formalism to predict phase stability and diffusion in multi-component crystalline solids susceptible to both order-disorder phenomena and structural phase transformations. The PI aims to generate a theoretical and computational framework for the first principles prediction of phase stability, diffusion and phase transformation kinetics in alloys, oxides and semi-conducting compounds that are simultaneously susceptible to order-disorder reactions as well as structural transformations. This will open the way to a truly first-principles prediction of the thermodynamic properties of most technologically important multi-component solids. The elucidation of the coupling between configurational and anharmonic vibrational excitations will pave the way for the discovery of new phase-change materials for memory storage, electrochemically activated shape-memory materials and thermoelectrics optimized to have a low thermal conductivity. The development of a first-principles formalism for substitutional diffusion will allow a rigorous characterization of diffusion during phase transformations of multi-component solids and lead to a better understanding of degradation mechanisms in hetero-structures used in structural and micro-electronics applications. An additional outcome of this effort will be implementing the computer modeling capabilities in the form of user-friendly software for the first-principles prediction of thermodynamic and kinetic properties to serve the goals of both research and education. The project will connect existing computational power available to students with algorithms and modeling capabilities developed in the research effort to provide students with unprecedented access to user-friendly atomistic simulation software. Course development is undertaken to fulfill the educational benefit of this capability to solve real materials problems at the macroscopic length-scale. PI will be developing a novel undergraduate course that combines essential concepts and tools from solid-state physics with statistical mechanics with an emphasis on real materials. This course will cover the basics of solid-state physics and reinforce concepts by having students calculate and explore electronic properties with user-friendly ab initio electronic structure codes. The educational component will expand to cover elementary concepts of statistical mechanics and its role in coupling the Schroedinger equation to thermodynamics. This allows treatment of the partition function, thermodynamic averages and a statistical mechanical interpretation of entropy. To enhance the research experience students will apply the tools learned in class to a problem they design in material science.NON-TECHNICAL SUMMARY:This CAREER award supports an integrated computational research and education program to develop a rigorous formalism to predict stability and dynamics of crystalline materials. This PI aims to generate a theoretical and computational framework for the prediction of stability, diffusion and dynamics in alloys and other compounds starting from only the knowledge of the identity of the constitutent atoms. This opens the way to true prediction of the thermodynamic properties of most technologically important multi-component solids. The research paves the way for the discovery of new materials for memory storage, electrochemically activated shape-memory materials and thermoelectrics. An additional outcome of this effort will be software for the first-principles prediction of thermodynamic and kinetic properties to serve the goals of both research and education. Course development is undertaken to fulfill the educational benefit of this project. This includes developing a novel undergraduate course that combines essential concepts and tools from solid-state physics with statistical mechanics with an emphasis on real materials. This course will cover the basics of solid-state physics and reinforce concepts by having students calculate and explore electronic properties with user-friendly electronic structure codes. The educational component will expand to cover elementary concepts of statistical mechanics and its role in thermodynamics. To enhance the research experience students will apply the tools learned in class to a problem they design in material science.

技术概述：该职业奖支持一个综合计算研究和教育计划，以发展一个严格的形式来预测易受有序-无序现象和结构相变影响的多组分结晶固体的相稳定性和扩散。PI旨在为合金、氧化物和半导体化合物的相稳定性、扩散和相变动力学的第一性原理预测生成理论和计算框架，这些化合物同时易受有序-无序反应和结构转变的影响。这将为大多数技术上重要的多组分固体的热力学性质的真正第一性原理预测开辟道路。构型和非谐波振动激发之间耦合的阐明将为发现新的相变材料、电化学激活的形状记忆材料和具有低导热性的热电材料铺平道路。取代扩散的第一原理形式的发展将允许对多组分固体相变过程中的扩散进行严格的表征，并导致更好地理解用于结构和微电子应用的异质结构的降解机制。这项工作的另一个成果将是以用户友好软件的形式实现计算机建模能力，用于热力学和动力学性质的第一性原理预测，以服务于研究和教育的目标。该项目将把现有的计算能力与研究工作中开发的算法和建模能力联系起来，为学生提供前所未有的用户友好的原子模拟软件。课程开发是为了实现这种能力在宏观尺度上解决实际材料问题的教育效益。PI将开发一门新颖的本科课程，将固态物理学的基本概念和工具与统计力学结合起来，重点放在真实材料上。本课程将涵盖固态物理的基础知识，并通过让学生使用用户友好的从头算电子结构代码计算和探索电子特性来强化概念。教育部分将扩展到涵盖统计力学的基本概念及其在耦合薛定谔方程和热力学中的作用。这允许处理配分函数、热力学平均值和熵的统计力学解释。为了提高研究经验，学生将把在课堂上学到的工具应用到他们设计的材料科学问题中。非技术总结：该职业奖支持综合计算研究和教育计划，以发展严格的形式来预测晶体材料的稳定性和动力学。这个PI的目的是产生一个理论和计算框架，用于预测合金和其他化合物的稳定性、扩散和动力学，仅从组成原子的身份开始。这为真正预测技术上最重要的多组分固体的热力学性质开辟了道路。这项研究为发现新的记忆存储材料、电化学激活的形状记忆材料和热电材料铺平了道路。这项工作的另一个成果将是用于热力学和动力学性质第一性原理预测的软件，以服务于研究和教育的目标。课程开发是为了实现这个项目的教育效益。这包括开发一门新颖的本科课程，将固态物理学的基本概念和工具与统计力学结合起来，重点放在真实材料上。本课程将涵盖固态物理的基础知识，并通过让学生使用用户友好的电子结构代码计算和探索电子特性来强化概念。教育部分将扩展到涵盖统计力学的基本概念及其在热力学中的作用。为了提高研究经验，学生将把在课堂上学到的工具应用到他们设计的材料科学问题中。