Computer simulation of heterogeneous nucleation and crystal growth in metallic alloys

金属合金中异质成核和晶体生长的计算机模拟

• 批准号: 51462355
• 负责人: Professor Dr. Jürgen Horbach
• 金额: --
• 依托单位: Lehrstuhl II: Weiche Materie
• 依托单位国家: 德国
• 项目类别: Priority Programmes
• 财政年份: 2007
• 资助国家: 德国
• 起止时间: 2006-12-31 至 2014-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/51462355?language=en
• 关键词: Computer; simulation; heterogeneous; nucleation; crystal

Monte Carlo (MC) and Molecular Dynamics (MD) simulation techniques are used to investigate heterogeneous nucleation and crystal growth in one-component and binary metallic systems. Phase-field as well as phase-field crystal approaches, density functional theory (DFT) and classical nucleation theory shall be tested by studying various properties of solid-liquid interfaces, growth kinetics, transport properties of the melt, nucleation barriers and nucleation rates. MD simulation of crystalline nuclei on different structured substrates allows to elucidate the structure of the nuclei and, in particular for binary systems, the role of defects during growth. The starting configurations for the latter runs are provided by MC simulations in conjunction with umbrella sampling; these MC simulations are also used to determine nucleation barriers and to study the structure of critical nuclei.

蒙特卡罗 (MC) 和分子动力学 (MD) 模拟技术用于研究单组分和二元金属系统中的异质成核和晶体生长。相场以及相场晶体方法、密度泛函理论（DFT）和经典成核理论应通过研究固液界面的各种性质、生长动力学、熔体的输运性质、成核势垒和成核速率来测试。对不同结构基底上的晶核进行 MD 模拟可以阐明晶核的结构，特别是对于二元系统，可以阐明缺陷在生长过程中的作用。后者运行的起始配置由 MC 模拟结合伞形采样提供；这些 MC 模拟还用于确定成核势垒并研究临界核的结构。