Quantum-mechanic design and evaluation of precious metal coatings for the reduction of glass adhesions during an isothermal molding process

在精密玻璃模压的等温成型过程中，涂层模压工具暴露在玻璃和涂层之间的动态应力和摩擦载荷下。因此，主要应用的贵金属涂层表现出典型的玻璃粘附，其形成原因目前尚不清楚。因此，通过有目的地调整涂层系统来减少磨损现象的基于知识的方法目前是不可用的。目前应用的启发式方法是时间、材料和成本密集的，并且在减少玻璃粘连方面没有取得成功。然而，众所周知，涂层系统的附着力和顶层的调整分别对涂层的稳定性和模具的标准寿命有决定性的影响。基于量子力学的涂层与聚合物界面建模为评估玻璃在不同涂层上的粘附强度提供了一种有前途的方法。因此，拟议项目的目的是在典型工艺条件下对贵金属涂层上玻璃粘附的原因进行基于模拟的基础调查建模。在该项目中，一种常用玻璃（B270；分销商：Schott）的玻璃粘附的基本机制将通过原子尺度上相互作用的量子力学描述来确定。基于这些相互作用的描述，预测涂层组合物的选择。涂层替代方案，即模型的预测，将通过实验进行评估。

During the isothermal glass molding process of Precision Glass Molding, coated molding tools are exposed to a dynamic set of stress and frictional loads between glass and coating. As a result, precious metal coatings predominantly applied show characteristic glass adhesions, whose reasons for the formation are currently not understood. Hence, a knowledge-based approach for the reduction of wear phenomena by purposeful adjustment of the coating system is currently not available. The heuristic approaches currently applied are time, material and cost intensive and did not lead to successes regarding the reduction of glass adhesions. However, it is known, that the adjustment of adhesion and top layer of the coating system has a decisive influence on the stability of the coating, and on the standard life time of the molding tools, respectively. The quantum mechanics-based modeling of the interface between coating and polymers provided a promising approach for the assessment of the strength of glass adhesion on different coatings. The aim of the proposed project is therefore the fundamental investigation simulation-based modeling of the reasons for glass adhesions on precious metal coatings under typical process conditions. Within the project, fundamental mechanisms for glass adhesions for a commonly used glass (B270; distributor: Schott) are to be identified by by a quanum-mechanical description of the interactions on an atomic scale. Based on these interaction descriptions, coating composition alternatives are to be predicted. Coating alternatives, i.e. predictions of the model, are to be evaluated experimentally.