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首页> 外文期刊>The Journal of Chemical Physics >Replica theory of the rigidity of structural glasses
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Replica theory of the rigidity of structural glasses

机译:结构玻璃刚度的​​复制理论

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We present a first principle scheme to compute the rigidity, i.e., the shear-modulus of structural glasses at finite temperatures using the cloned liquid theory, which combines the replica theory and the liquid theory. With the aid of the replica method which enables disentanglement of thermal fluctuations in liquids into intra-state and inter-state fluctuations, we extract the rigidity of metastable amorphous solid states in the supercooled liquid and glass phases. The result can be understood intuitively without replicas. As a test case, we apply the scheme to the supercooled and glassy state of a binary mixture of soft-spheres. The result compares well with the shear-modulus obtained by a previous molecular dynamic simulation. The rigidity of metastable states is significantly reduced with respect to the instantaneous rigidity, namely, the Born term, due to non-affine responses caused by displacements of particles inside cages at all temperatures down to T 0. It becomes nearly independent of temperature below the Kauzmann temperature T _K. At higher temperatures in the supercooled liquid state, the non-affine correction to the rigidity becomes stronger suggesting melting of the metastable solid state. Inter-state part of the static response implies jerky, intermittent stress-strain curves with static analogue of yielding at mesoscopic scales.
机译:我们提出了使用克隆液体理论(结合复制理论和液体理论)来计算结构玻璃在有限温度下的刚度的第一原理方案,即结构玻璃的剪切模量。借助复制方法,该方法可以将液体中的热波动分解为状态内和状态间波动,我们提取了过冷液相和玻璃相中亚稳态非晶态固态的刚度。无需复制就可以直观地理解结果。作为测试案例,我们将该方案应用于软球二元混合物的过冷和玻璃态。该结果与通过先前的分子动力学模拟获得的剪切模量很好地比较。相对于瞬时刚度(即Born项),亚稳态的刚度显着降低,这是由于在低至T 0的所有温度下,笼子内部颗粒的位移引起的非仿射响应所致。考兹曼温度T _K。在过冷液态较高的温度下,对刚度的非仿射校正变得更强,这表明亚稳态固态会熔化。静态响应的状态间部分包含与介观尺度上的屈服静态相似的,弯曲的,间歇性应力-应变曲线。

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