金属玻璃结构及其失稳的原子层次研究

Atomic-Level Study in the Structure and Its Instability of Metallic Glasses

金属玻璃无序结构的非均匀性特征给实验研究其原子尺度的结构特性带来了巨大挑战,目前的实验研究手段仍然受限于时空分辨率的不足,很难捕捉到金属玻璃微观结构的局域响应,而计算模拟能够从原子层次上理解非晶结构及其响应规律。但由于元素间相互作用、计算方法和计算能力的限制,用于计算模拟研究的模型体系和真实的金属玻璃材料之间还存在着难以逾越的鸿沟。充分利用和综合现代计算机技术、软件和算法的成果,探索和发展更有效的计算模拟体系应用于金属玻璃计算模拟研究是解决这一困境的可能途径。本文主要综述了近年来我们关于金属玻璃结构与失稳计算模拟研究的重要进展,及其对认识和调控材料性能、优化材料制备方面的影响,并对未来金属玻璃计算模拟研究进行了简要的展望。

Owing to limitations in the spatial and temporal resolution of the current experimental research technologies, the heterogeneity of a disordered structure poses a great challenge to the experimental study of atomic-level behaviors of amorphous alloys. Computational simulation can be a powerful tool in the understanding of such amorphous structures and their response at the atomic level. However,owing to the limitations of multielement interactions, computational approaches, and computational capability, there is still an insurmountable gap between the model systems used in computational simulation and real amorphous alloy materials. Combining the power of the modern computing technology, software,and algorithms, the exploration and development of hihgly effective computational approaches that can be applied to the simulation of amorphous alloys is a potential way to address this long-term challenge.This article reviews recent progress in the computational study of atomic structure and structural instability in metallic glasses, the role that such computational approaches can play in the understanding and the modification of material properties, and in the optimization of material preparation. A brief perspective on the research areas of the computational simulation of metallic glasses is also proposed.