Ab initio based mesoscale simulation of hydrogen embrittlement (A09)

基于从头计算的氢脆介观模拟 (A09)

• 批准号: 200384304
• 金额: --
• 依托单位: Max-Planck-Institut für Eisenforschung GmbH (MPIE)
• 依托单位国家: 德国
• 项目类别: Collaborative Research Centres
• 财政年份: 2011
• 资助国家: 德国
• 起止时间: 2010-12-31 至 2018-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/200384304?language=en
• 关键词: Ab; initio; based; mesoscale; simulation

The goal is an in-depth and scale bridging understanding of hydrogen embrittlement, which can lead to severe material failure in particular in high strength steels. Based on mechanisms, thermodynamic and kinetic parameters on the ab initio level the influence of complex dislocation structures, hydride formation and hydrogen enrichment as well as different mechanical loading conditions on crack propagation on larger scales will be predicted, comparing different approaches to explain hydrogen embrittlement.

目标是对氢脆进行深入和大规模的桥接理解，氢脆可能导致严重的材料失效，特别是在高强度钢中。基于从头算水平上的机理、热力学和动力学参数，预测复杂位错结构、氢化物形成和富氢以及不同的力学加载条件对更大尺度裂纹扩展的影响，比较不同的氢脆解释方法。