镍锆基非晶合金具有优异的物理、化学和力学性能而备受关注，实验发现在常压且高冷速条件下其非晶形成能力比较弱。金属过冷液体作为非晶合金凝固成型前的母体，其原子层次微观结构和热、动力学性质对非晶形成能力起着关键作用，但微观结构动态演变和热、动力学特性在高压实验探测中有困难。本项目拟采用分子动力学模拟方法，以Ni-Zr基合金为模型，运用拓扑学预设参数无关的自描述表征方法和团簇追踪法，研究高压对过冷液体在凝固和弛豫过程的影响，从而揭示高压怎样影响过冷液体中各种拓扑密堆团簇种类、链接、分布及演变，阐明高压过冷液体中原子堆垛构型与热、动力学的关系，判断高压是否可以通过提高原子密堆和减慢动力学来迫使过冷液体发生脆强转变进而提高非晶形成能力。利用文献已报道的由实验测量低压下的数据来验证低压模拟结果，从而预测高压模拟结果的精确性。本项目的开展将为工业制备镍锆基大尺寸非晶提供新的冶炼思路。

With Excellent physical, chemical and mechanical properties, Ni­Zr based alloys have been attracting much attentions. While the weaker glass forming ability for them have been identified under normal pressure and high cooling rate conditions in the course of experiment. It is well know that the supercooled liquid of metal is the mother matrix of the amorphous alloy before solidification, whose atom-level microstructure and thermodynamics as well as kinetic properties will play key roles in glass forming ability, but it is very difficult to explore the active evolution of the microstructure and the thermal together with kinetic properties during experiment process under high pressure. In this project, with the help of classic molecular dynamics simulation, taking the Ni-Zr based alloys as the prototype, employing the method of tracing clusters and the self-descripting characterization method which is independent with the preset parameters, to verify the influences during the solidification and relax process under high pressure. After that, we will further reveal that how high pressure affects the topology dense of atoms in supercooled liquid directly, then indirect influences the kinds, interconnectivity, distributions and the evolution process of topological close-packed clusters; Then the relationship between the atomic stack configuration and thermodynamics in high pressure supercooled liquid will be clarified; Last we will estimate that whether the high pressure can improve the glass forming ability through increasing the dense of atomic packing and slowing down the kinetic afterwards forcing the supercooled liquid to undergo the fragile-strong-transition. The experimental results under low pressure condition extracted from some published work will be used to confirm the validity of simulation results also under low pressure condition, whose conclusion can help us assess the rationality for the simulation result under high pressure. This project will provide a new smelting method for industrial preparation of large scale Ni-Zr based amorphous.