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形成的相互作用，由此产生的铁基无稀土材料的微观结构和磁热学性能。我们将首先探索激光粉末床熔合（LPBF）工艺参数对纳米相形成早期阶段的影响，重点关注二元Fe-X合金作为模型系统。对于不同的纳米结构，我们将通过非平衡分子动力学（MD）模拟来研究热传递，并研究界面现象的作用，以预测最佳的微观结构。此外，我们计划开发有效的哈密顿量，它可以直接预测磁热响应。

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.