Anomalous temperature dependence of elastic limit in metallic glasses

IF 14.7 1区 综合性期刊 Q1 MULTIDISCIPLINARY SCIENCES Nature Communications Pub Date : 2024-01-02 DOI:10.1038/s41467-023-44048-7
Yifan Wang, Jing Liu, Jian-Zhong Jiang, Wei Cai
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Abstract

Understanding the atomistic mechanisms of inelastic deformation in metallic glasses (MGs) remains challenging due to their amorphous structure, where local carriers of plasticity cannot be easily defined. Using molecular dynamics (MD) simulations, we analyzed the onset of inelastic deformation in CuZr MGs, specifically the temperature dependence of the elastic limit, in terms of localized shear transformation (ST) events. We find that although the ST events initiate at lower strain with increasing temperature, the elastic limit increases with temperature in certain temperature ranges. We explain this anomalous behavior through the framework of an energy-strain landscape (ESL) constructed from high-throughput strain-dependent energy barrier calculations for the ST events identified in the MD simulations. The ESL reveals that the anomalous behavior is caused by the transition of ST events from irreversible to reversible with increasing temperature. An analytical formulation is developed to predict this transition and the temperature dependence of the elastic limit.

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金属玻璃弹性极限的反常温度依赖性
由于金属玻璃(MGs)具有非晶态结构,不易定义塑性的局部载体,因此了解金属玻璃(MGs)非弹性形变的原子机制仍然具有挑战性。我们利用分子动力学(MD)模拟分析了 CuZr MGs 中非弹性形变的开始,特别是弹性极限的温度依赖性,即局部剪切转变(ST)事件。我们发现,虽然随着温度的升高,ST 事件会以较低的应变开始,但在某些温度范围内,弹性极限会随着温度的升高而增加。我们通过能量-应变景观(ESL)框架来解释这种反常行为,该框架是针对 MD 模拟中确定的 ST 事件,通过高通量应变能垒计算而构建的。ESL 揭示了异常行为是由 ST 事件随温度升高从不逆转到可逆的转变引起的。为预测这种转变和弹性极限的温度依赖性,我们开发了一种分析公式。
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来源期刊
Nature Communications
Nature Communications Biological Science Disciplines-
CiteScore
24.90
自引率
2.40%
发文量
6928
审稿时长
3.7 months
期刊介绍: Nature Communications, an open-access journal, publishes high-quality research spanning all areas of the natural sciences. Papers featured in the journal showcase significant advances relevant to specialists in each respective field. With a 2-year impact factor of 16.6 (2022) and a median time of 8 days from submission to the first editorial decision, Nature Communications is committed to rapid dissemination of research findings. As a multidisciplinary journal, it welcomes contributions from biological, health, physical, chemical, Earth, social, mathematical, applied, and engineering sciences, aiming to highlight important breakthroughs within each domain.
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