Third Law Free Energies of Solids: A New Calculational Strategy

固体第三定律自由能：一种新的计算策略

• 批准号: 9529327
• 负责人: Ronald Lovett
• 金额: $ 10万
• 依托单位: Washington University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 1996
• 资助国家: 美国
• 起止时间: 1996-04-01 至 1999-03-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9529327&HistoricalAwards=false
• 关键词: Third; Law; Free; Energies; Solids

Ronald Lovett is supported by a grant from the Theoretical and Computational Chemistry Program to develop a strategy for calculating Third Law free energies of solids. A simulation approach that converts a solid continuously into an ideal gas provides the formalism for defining the free energy of a metastable and transitory structure. Analytical and computer simulations-based estimates for the free energies of solid structures using this definition will be used to predict the equilibrium structure of a solid, determine the accessibility of equilibrium structures, and calculate the rates of fundamental steps in the growth of solid structures. These techniques will also be used to estimate the surface free energy of solid-solid and solid-fluid interfaces. Properties of commercially important solid state materials depend on their structure. It is frequently the case that multiple solid state structures are possible, and to know which physical structures can be realized, one must be able to assign a free energy to all candidate structures. Furthermore, to know whether a particular structure can be realized by transformation from a liquid or another solid structure, one must also be able to assign free energies to intermediate, transitory structures. Lovett's research is directed at finding an analytical approach to determining the free energies solids as well as the barriers that separate various solid state structures from each other.

罗纳德洛维特是由理论和 计算化学计划，以制定一个战略，计算 固体自由能第三定律。 一种模拟方法， 固体连续地转变为理想气体提供了定义 亚稳态和过渡结构的自由能。 分析及 固体自由能的计算机模拟估算 使用此定义的结构将用于预测平衡 固体的结构，决定平衡的可及性 结构，并计算增长的基本步骤的速度， 坚固的结构。 这些技术也将用于估计 固体-固体和固体-流体界面的表面自由能。 商业上重要的固态材料的性质取决于 他们的结构。 通常情况下，多个固态 结构是可能的，并知道哪些物理结构可以 意识到，必须能够分配一个自由能的所有候选人 结构. 此外，要知道特定结构是否可以 通过从液体或另一种固体结构转变来实现， 还必须能够分配自由能的中间，过渡 结构. 洛维特的研究旨在找到一种分析 一种确定固体自由能和势垒的方法 将不同的固态结构彼此分开。