Atomistic dynamics of crack propagation in complex metallic alloy phases

近年来，全世界都在超级计算机的原子模拟中研究了凝聚态物质中的裂纹扩展[1.10]。在以前的工作中，二维或三维单原子晶体或简单二元合金是用现实或模型电位处理的。三维复杂相，如准晶体，只研究了模型电位[11.13]。分析集中在整体特性上，如脆性到韧性的转变或断裂轮廓的形状。在当前的项目中，我们打算使用具有数百万原子的样品进行分子动力学模拟，研究三维复杂合金相中的裂纹扩展。对于这些模拟，我们将生成并使用真实的材料特定有效势。然后将在原子尺度上分析和描述裂纹扩展的机制。该提案是DFG-Paketantrag的一部分。复杂金属合金的物理特性，这反过来又代表了欧洲卓越网络内一个工作组的国家实现。复杂金属合金。

For several years crack propagation in condensed matter has been studied worldwide in atomistic simulations with supercomputers [1.10]. In previous work two- or three-dimensional monoatomic crystals or simple binary alloys were treated with realistic or model potentials. Three-dimensional complex phases like quasicrystals have only been studied with model potentials [11.13]. Analyses concentrated on global properties like the brittle to ductile transition or the shape of the fracture profiles. In the current project we intend to investigate crack propagation in three-dimensional complex alloy phases with molecular dynamics simulations using samples with millions of atoms. For these simulations we shall generate and use realistic material-specific effective potentials. The mechanisms of crack propagation will then be analysed and described on an atomic scale. This proposal is part of the DFG-Paketantrag .Physical Properties of Complex Metallic Alloys , which in turn represents a national realisation of a work group within the European Network of Excellence .Complex Metallic Alloys.