论文标题
在液相中苏打石灰 - 硅质的结构和动态特性
Structural and dynamic properties of soda-lime-silica in the liquid phase
论文作者
论文摘要
苏打石灰岩是一种具有强大工业兴趣的玻璃系统。为了表征其液态特性，我们采用了包括原子极化和变形效应的非球形离子模型进行了分子动力学模拟。他们允许在1400至3000 K的温度下研究系统的结构和扩散特性。我们表明，Na $^+$和Ca $^{2+} $ ions在硅网络中采用不同的结构组织，具有CA $^{2+} $ ions，对非培养牛的非培养氧的亲和力比Na $^$^$^$^+$^+$^+$^+更大。我们将这种结构行为与它们的不同扩散性联系起来，这表明从第一个氧气配位壳逃脱是扩散的限制步骤。 Na $^+$比Ca $^{2+} $更快地扩散，因为它粘合到较小数量的非桥接氧气。在Na $^+$的情况下，形成的离子债券也不太强。
Soda-lime-silica is a glassy system of strong industrial interest. In order to characterize its liquid state properties, we performed molecular dynamics simulations employing an aspherical ion model that includes atomic polarization and deformation effects. They allowed to study the structure and diffusion properties of the system at temperatures ranging from 1400 to 3000 K. We show that Na$^+$ and Ca$^{2+}$ ions adopt a different structural organization within the silica network, with Ca$^{2+}$ ions having a greater affinity for non-bridging oxygens than Na$^+$. We further link this structural behavior to their different diffusivities, suggesting that escaping from the first oxygen coordination shell is the limiting step for the diffusion. Na$^+$ diffuses faster than Ca$^{2+}$ because it is bonded to a smaller number of non-bridging oxygens. The formed ionic bonds are also less strong in the case of Na$^+$.
