Density-based Thermodynamic Model and Open-Source Software for Quantitative Description of Interfacial Phase Behavior in Multi-Phase Multi-Component Alloy Systems

基于密度的热力学模型和开源软件，用于定量描述多相多组分合金系统中的界面相行为

• 批准号: 464414325
• 负责人: Dr.-Ing. Reza Darvishi Kamachali
• 金额: --
• 依托单位: Abteilung 5: Werkstofftechnik
• 依托单位国家: 德国
• 项目类别: Research Grants
• 资助国家: 德国
• 项目状态: 未结题
• 来源: https://gepris.dfg.de/gepris/projekt/464414325?language=en
• 关键词: Density; based; Thermodynamic; Model; Open

Knowledge-based design of engineering alloys requires quantitative thermodynamic descriptions of each and all elements of microstructure, from primary bulk phase and secondary-phase precipitates to microstructure defects, e.g., grain boundaries and phase boundaries. While thermodynamics of bulk phases are well established and steadily developing, thermodynamic descriptions and databases for the microstructure defects are far less explored. In this project, we will develop a robust framework for computing thermodynamic databases and phase diagrams for interfacial microstructure defects based on available bulk thermodynamic data. We will develop a generalized multi-phase, multi-component density-based model enhanced with elastic energy considerations (for interstitial atoms) and a heterogeneous nucleation model to address defects engineering in multi-phase multi-component alloy systems. Coupled with these theoretical developments, an open-source software package for computing defects’ thermodynamics and kinetics will be developed. The ultimate open-source software will use available CALPHAD-based bulk thermodynamic databases as inputs and compute thermodynamic properties, phase diagrams and their temporal evolution of the interfacial defects. The applications of our generalized model and the software package will be examined by studying grain boundary precipitation and the formation of precipitate-free zones in several trending aluminum alloys. By studying a wide range of composition and temperature spaces, we will construct a systematic relationship between alloy nominal composition and thermomechanical treatments of various Al alloys with their interfacial phase changes. Strategies for alloy and processing designs will be proposed to mitigate interfacial failure in aluminum alloys. Along with the increasingly advancing researches on defects engineering, the current project aims at a break-through development in computational thermodynamics of the microstructure defects. The generalized density-based model and software will provide powerful tools to address the emerging needs in quantifying the phase behavior of microstructure defects. The outputs of the software can guide knowledge-based engineering of interfacial defects and provide CALPHAD-compatible databases, necessary for data-driven approaches to microstructure design.

工程合金的基于知识的设计需要对微观结构的每个和所有元素进行定量的热力学描述，从初级体相和第二相沉淀物到微观结构缺陷，例如，晶界和相界。虽然体相的热力学已经建立并稳步发展，但对微观结构缺陷的热力学描述和数据库的探索却少得多。在这个项目中，我们将开发一个强大的框架，计算热力学数据库和相图界面微观结构缺陷的基础上可用的散装热力学数据。我们将开发一个广义的多相，多组分密度为基础的模型增强弹性能量的考虑（间隙原子）和异质形核模型，以解决多相多组分合金系统中的缺陷工程。结合这些理论发展，将开发一个用于计算缺陷热力学和动力学的开放源代码软件包。最终的开源软件将使用现有的基于CALPHAD的批量热力学数据库作为输入，并计算界面缺陷的热力学性质，相图及其时间演变。我们的广义模型和软件包的应用将通过研究晶界析出和形成的几个趋势铝合金中的无析出区进行检查。通过研究广泛的成分和温度空间，我们将构建一个系统的合金名义成分和各种铝合金的热机械处理与界面相变之间的关系。将提出合金和工艺设计的策略，以减轻铝合金中的界面失效。沿着缺陷工程研究的不断深入，本课题的目标是在微结构缺陷计算热力学方面取得突破性进展。广义密度为基础的模型和软件将提供强大的工具，以满足新兴的需求，在量化的微观结构缺陷的相行为。该软件的输出可以指导界面缺陷的基于知识的工程设计，并提供与CALPHAD兼容的数据库，这是微结构设计的数据驱动方法所必需的。