金属玻璃结构及其失稳的原子层次研究

doi:10.11900/0412.1961.2020.00514

金属学报

2021, Vol. 57

Issue (4): 501-514 DOI: 10.11900/0412.1961.2020.00514

综述

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金属玻璃结构及其失稳的原子层次研究

管鹏飞(

), 孙胜君

中国工程物理研究院北京计算科学研究中心北京 100193

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

GUAN Pengfei(

), SUN Shengjun

Beijing Computational Science Research Center, China Academy of Engineering Physics, Beijing 100193, China

引用本文:

管鹏飞, 孙胜君. 金属玻璃结构及其失稳的原子层次研究[J]. 金属学报, 2021, 57(4): 501-514.
Pengfei GUAN, Shengjun SUN. Atomic-Level Study in the Structure and Its Instability of Metallic Glasses[J]. Acta Metall Sin, 2021, 57(4): 501-514.

全文: PDF(12416 KB) HTML

摘要:

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。

关键词 ：金属玻璃, 原子结构, 玻璃转变, 剪切变形, 计算模拟

Abstract：

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.

Key words： metallic glass atomic structure glass transition shear deformation computational simulation

收稿日期: 2020-12-22

ZTFLH:

TG139

基金资助:国家自然科学基金联合基金项目(U1930402);中国工程物理研究院核科学挑战计划项目(TZ2018004)

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https://www.ams.org.cn/CN/10.11900/0412.1961.2020.00514 或 https://www.ams.org.cn/CN/Y2021/V57/I4/501

图1 PdNiP 金属玻璃体系中基于Ni原子中心、P原子中心原子团簇的杂化堆垛与局域畸变[30]

图2 基于“软度”定义的高热稳定和低热稳定度的非晶构型中“本征缺陷”的空间分布：非晶稳定性较高和非晶稳定性较低的构型快照，粒子半径表示用最低准局域模计算得到的振幅大小；及非晶稳定性不同的样品的振幅概率分布曲线，稳定性较高的体系中粒子大部分振幅较小，振动模式表现得更加局域化[41](a, b) snapshots obtained for glassy samples with high stability (a) and poor stability (b). The particles are shown with their radius given by the “atomic softness” A(i) calculated from the lowest quasi-localized modes(c) the probability distribution of A(i) (P(Ai)) for glassy samples with high stability (a) and poor stability (b). For sample with high stability (a), there is a smaller fraction of the particles with larger A(i), and thus the modes are more localized (Tp—parent temperature)

图3 因制备条件(冷却速率和压力)不同导致的模拟金属玻璃结构与动态响应不均匀性差异。左图为压强和冷却速率不同的样品的约化损耗模量随约化温度(T?/?Tα)的演化曲线[54]，右图表示相同样品约化损耗模量随体系平均五次对称性变化的情况

图4 受限条件下金属玻璃过冷液体的短程序与结构弛豫出现退耦合关联：受限的金属玻璃模型，原子构型中二十面体比重及结构弛豫特征随温度和受限度的变化规律，与受限度密切相关的结构短程序-弛豫特性之间的关联[55](a) schematic configuration of the sandwich-pinning geometry(b) the fraction of full icosahedra <0,0,12,0> as a function of z at different temperatures (z—the distance of an atom from the closer wall)(c) temperature dependence of τα,?z for Cu50Zr50 confined between two rough walls, the structural relaxation time τα of the bulk is also included in dashed rectangular for comparison. The sharp contrast with Fig.4b demonstrates the decoupling between slow dynamics and full icosahedra (τα,?z—z-dependent relaxation time)(d) the contour map of the relaxation times in confinement τα,?z as a 2D function of fico and z. It is obvious that τα,?z can change remarkably when fico is invariant

图5 金属玻璃局域塑性事件的空间分布及相应的流变单元原子/原子团簇的微观特征

图6 不同制备条件下获得的Cu50Zr50金属玻璃样品能量损耗特征与微观动力学属性之间的普适关系，即未约化与约化后损耗模量与非Gaussian参量之间的关系[64](a) the data of α2vsE″ (b) the normalized α2vs normalized E″

图7 非晶形成液体结构弛豫行为与非Gaussian参量之间存在的普适关系：不同过冷液体模型体系，及金属玻璃形成液体[65,66](a) α2,?maxvs reduced structural relaxation time τ?/?τ*, here τ* is the characteristic time scale under the iso-α2,?max condition (α2,?max ≈ 1.67 here)(b) α2,?maxvs reduced structural relaxation time τα?/?τ*, here τ* is defined from α2, max(τα) ≈ 0.8

图8 局域耗散动力学特征随时间、温度场[60]和应力场[61]下的演化的规律，发现玻璃转变和剪切流变都是通过局域耗散的激活、连通和逾渗来实现

图9 基于温度-应力空间的宏观动力学相图，由黏度定义了金属玻璃的玻璃态和流变态[69]

图10 金属玻璃断裂方式差异(孔穴或流变主导)的根源是流变单元激活与孔穴形核在不同应变条件下的相互竞争[71]

图11 “应力诱导玻璃转变”、动力学非均匀响应与金属玻璃的低温粘接制造[72]

图12 金属玻璃结构模型的发展历程及基本特征

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