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

该合作项目涉及通过第一性原理量子理论计算与统计力学方法相结合的技术来研究合金的相结构和相变。固体相变和微结构演化的多尺度模拟是一个很有前途的研究领域，并显示出其在材料计算设计中的重要性。通过将第一性原理与统计力学方法相结合，研究者们在不需要任何拟合参数的情况下，为探索诸如相变温度、相图、短程有序、反相和相间边界能量学等热力学现象开辟了可能性。沉淀硬化是铝合金强化的重要机制之一。在拟议的项目中，我们专注于沉淀的早期阶段，即对Guinier和普雷斯顿（GP）区的成核和生长。本文的研究结果将有助于加深对沉淀过程成核机理的认识。此外，这种基于物理参数的方法将有助于解决其他合金，并将所获得的结果用于在更粗尺度上工作的模型中的形核建模。 一个非常有趣的方法来了解形成的GP区和亚稳相更详细。在Gottstein群中GP区形成的模拟工作之后，现在将开发第一原理量子理论计算与统计力学方法的组合技术。这种方法应该打开探索热力学现象没有任何拟合参数的可能性。量子理论计算的使用应该允许例如计算盘形GP区形成的键能和研究应变。在我看来，这是一个非常令人兴奋的提议，尽管有些术语使用得不清楚，如亚稳相或稳定相，以及通常不被认为是GP区的区域，但由于已经有了关于GP区形成的大量实验结果，（例如格罗尔德的详细X射线分析），只有少数额外的金相调查可能是成本计算，特别是德国方面的人员成本，是相当不错的建议，可能属于最高的2。“系统/理论：GP-区铝铜，计算机符合概念：独创性：预期结果：质量：德国申请人的质量：在北京的口头陈述的质量：建议：考虑到详细的备注：尽管在北京的批评的interactioas定义了他们的一个regrowth of thi Der Gutachter befürwortet die 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.