Bruns Marian, Varnik Fathollah
Interdisciplinary Centre for Advanced Materials Simulation (ICAMS), Ruhr-Universität Bochum, Universitätsstraße 150, 44801 Bochum, Germany.
J Chem Phys. 2022 Jun 21;156(23):234501. doi: 10.1063/5.0094024.
We investigate the effect of low temperature (cryogenic) thermal cycling on dynamics of a generic model glass via molecular dynamics simulations. By calculating mean squared displacements after a varying number of cycles, a pronounced enhancement of dynamics is observed. This rejuvenation effect is visible already after the first cycle and accumulates upon further cycling in an intermittent way. Our data reveal an overall deformation (buckling of the slab-shaped system) modulated by a heterogeneous deformation field due to deep cryogenic thermal cycling. It is shown via strain maps that deformation localizes in the form of shear-bands, which gradually fill the entire sample in a random and intermittent manner, very much similar to the accumulation effect observed in dynamics. While spatial organization of local strain may be connected to the specific geometry, we argue that the heterogeneity of the structure is the main cause behind rejuvenation effects observed in the present study.
我们通过分子动力学模拟研究了低温(深低温)热循环对通用模型玻璃动力学的影响。通过计算不同循环次数后的均方位移,观察到动力学有显著增强。这种恢复活力的效应在第一个循环后就已可见,并在进一步循环时以间歇的方式累积。我们的数据揭示了由于深低温热循环,由非均匀变形场调制的整体变形(板状系统的屈曲)。通过应变图表明,变形以剪切带的形式局部化,这些剪切带以随机和间歇的方式逐渐填充整个样品,这与在动力学中观察到的累积效应非常相似。虽然局部应变的空间组织可能与特定几何形状有关,但我们认为结构的非均匀性是本研究中观察到的恢复活力效应背后的主要原因。