Additive manufacturing of magnetocaloric nanomaterials: An atomstic modelling approach towards hysteresis and microstructure design (B07)

该项目的总体目标是使用计算机模拟来预测纳米相的形成、由此产生的微结构和铁基无稀土材料的磁热性能之间的相互作用。我们将以二元Fe-X合金为模型系统，初步探讨激光粉床熔融(LPBF)工艺参数对纳米相形成初期的影响。对于不同的纳米结构，我们将通过非平衡分子动力学(MD)模拟来研究热输运，并研究界面现象的作用，以便预测最佳的微结构。此外，我们计划开发有效的哈密顿量，它允许直接预测磁热响应。

The overall goal of this project is to use computer simulations for predicting the interplay of nanophase formation, resulting microstructure and magnetocaloric properties of Fe-based rare-earth free materials. We will initially explore the influence of laser powder bed fusion (LPBF)-process parameters on the early stage of nanophase formation with a focus on binary Fe-X alloys as model systems. For various nanoarchitectures, we will study the heat transport by non-equilibrium molecular dynamics (MD)-simulations and investigate the role of interface phenomena in order to predict optimal microstructures. Further, we plan to develop effective Hamiltonians, which allow to directly predict the magnetocaloric response.