Understanding structure-property relationships in phase-change memory materials

该项目的目的是对相变记忆（PCM）材料进行分子动力学模拟，并对这些化合物的微观结构和结构-性能关系进行新的了解。计划中的模拟包括液体结构的大规模建模及其在冷却时向非晶态的转变，并可能描述更复杂的物理过程，如溅射沉积。该项目的第一部分将侧重于广泛研究的Ge-Sb-Te系统和结构特性的量化。该项目的第二部分将侧重于不同成分的材料（例如，基于用同系元素取代），解决了在这些材料中是否可以发现类似于已建立的Ge-Sb-Te相的结构和化学键合特性的问题。长期目标是基于精确的计算机模拟和对其物理性质的微观起源的深入理解来发现新的PCM材料。

The aim of this project is to carry out molecular-dynamics simulations of phase-change memory (PCM) materials and to gain new insight into the microscopic structure and structure-property relationships of those compounds. The planned simulations include the large-scale modelling of liquid structures and their transition to the amorphous state upon cooling, and possibly the description of more complex physical processes such as sputter deposition. The first part of the project will focus on the widely studied Ge-Sb-Te system and the quantification of structural properties. The second part of the project will focus on materials with different composition (e.g., based on substitution with homologous elements), addressing the question whether structural and chemical-bonding characteristics similar to the established Ge-Sb-Te phases may be found in those materials. A long-term goal is to enable the discovery of new PCM materials based on accurate computer simulations and a deepened understanding of the microscopic origin of their physical properties.