基于Zwanzig-Mountain公式的金属合金粘性和脆强行为的原子尺度表达式
Atomic-scale expressions for viscosity and fragile-strong behavior in metal alloys based on the Zwanzig-Mountain formula
摘要：
我们将$T$依赖的过冷液体粘度的推压模型与高频剪切模量的Zwanzig-Mountain公式相结合，使用金属合金的MD模拟的$g(r)$作为输入。该方案导致作为温度的函数的粘度的半解析表达式，其提供了计算$g(r)$的相同合金的粘度的实验数据的三参数模型拟合。该模型提供了直接访问的影响，原子尺度的物理量，如原子间的潜力$ϕ(r)$，粘度和脆强的行为。特别是，它建立了一个陡峭的原子间排斥导致脆弱的液体，或者相反，“软原子使强液体”。
英文摘要：
We combine the shoving model of $T$-dependent viscosity of supercooled liquids with the Zwanzig-Mountain formula for the high-frequency shear modulus, using the $g(r)$ of MD simulations of metal alloys as the input. This scheme leads to a semi-analytical expression for the viscosity as a function of temperature, which provides a three-parameter model fitting of experimental data of viscosity for the same alloy for which $g(r)$ was calculated. The model provides direct access to the influence of atomic-scale physical quantities such as the interatomic potential $ϕ(r)$, on the viscosity and fragile-strong behavior. In particular, it is established that a steeper interatomic repulsion leads to fragile liquids, or, conversely, that "soft atoms make strong liquids".
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