Simulation of Nucleation and Growth of GP-Zones in Al-Cu-Alloys

该联合项目包括利用第一性原理量子理论计算和统计力学方法相结合的技术来研究合金的相结构和相变。固体相变和微观结构的多尺度模拟是一个很有前途的研究领域，在材料计算设计中显示出越来越重要的作用。通过将第一性原理技术与统计力学方法相结合，研究人员可以在没有任何合适参数的情况下探索相变温度、相图、短程有序、反相和相界能量学等热力学现象。在拟议的项目中，我们将重点放在降水的早期阶段，即吉尼耶和普雷斯顿(GP)带的成核和生长。预计本研究结果将大大促进我们对沉淀过程成核机理的理解。此外，这种基于物理参数的方法将有助于处理其他合金，并将所获得的结果转移到较粗尺度的模型中进行形核模拟。这是一种非常有趣的方法，可以更详细地了解GP区和亚稳相的形成。在Gottstein群中GP带形成的模拟工作之后，现在将发展一种将第一原理量子理论计算与统计力学方法相结合的技术。这样的方法应该开启了在没有任何合适参数的情况下探索热力学现象的可能性。使用量子理论计算应该允许例如计算盘状GP区的形成的键能并研究应变在我看来这是一个非常令人兴奋的建议，即使一些不清楚的使用像亚稳或稳定相以及区这些术语通常不被假设因为关于GP区的形成已经有非常大量的实验结果(例如Gerold的详细的X射线分析)，只有少数额外的金相调查可能是为了计算成本，特别是对于德国方面的人员成本，是相当好的建议这可能属于最高的2。“系统体系/理论：铝铜中的GP-Zones，计算机符合以下概念：原创性：预期结果：质量：德国申请者的质量：在北京的口头陈述的质量：建议：详细评论：尽管在北京受到批评，但互动定义了他们中的一个重新增长Förderung des Vorhabens。

The joint project involves studying phase structure and phase transformation of alloys by a combination technique of first-principles quantum theory calculation with statistical mechanics method. Multi-scale modeling phase transformations and microstructure evolution of solids is a promising research field and is showing its increasing importance for materials design by computation. By combining first-principles techniques with statistical mechanics methods, researcher opens the possibility of exploring, without any fitting parameters, thermodynamics phenomena such as phase transformation temperatures, phase diagrams, short-range order, anti-phase and interphase boundary energetics etc. Age-hardening by precipitation is one of the most important mechanisms for strengthening of Al-alloys. In the proposed project we focus on the early stages of precipitation, i.e. on the nucleation and growth of Guinier and Preston (GP) zones. It is expected that the results of this study will significantly promote our understanding of nucleation mechanism of the precipitation process. Furthermore, this approach based on physical parameters will be helpful for addressing other alloys, and to transfer the obtained results for modeling of nucleation in models working on coarser scales. A very interesting approach for understanding formation of GP-zones and metastable phases in more detail. After earlier work on simulation of GP-zone formation in the Gottstein group now a combination technique of first principles quantum theory calculation with statistical mechanics methods will be developed. Such an approach should open the possibility of exploring thermodynamics phenomena without any fitting parameter. The use of quantum theory calculations should allow for example to calculate the bonding energy of formation of the disc-shaped GP-zones and to study the strain In my opinion this is a very exciting proposal, even despite some unclear use of terms like metastable or stable phases as well as zones which are usually not assumed as Since very large experimental results are already available on the formation of GP-zones (for example detailed X-ray analysis by Gerold), only a few additional metallographic investigations might be The cost calculations, in particular for personnel costs for the German side, are rather Very good proposal which might belong to the highest 2. "Sy stem/Theory: GP-Zones in Al-Cu, computer Fits in the concept: Originality: Expected result: Quality: Quality of the German applicants: Quality of the oral presentation in Beijing: Recommendation: take into Detailed remarks: Despite the criticism in Beijing the interactioas defined a of them resgrowth of thi Der Gutachter befürwortet die Förderung des Vorhabens.