New optimization scheme to obtain interaction potentials for oxide glasses.
New optimization scheme to obtain interaction potentials for oxide glasses.
复制标题
获得氧化物玻璃相互作用势的新优化方案。
DOI：
10.1063/1.5023707
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发表时间：
2018
期刊：
影响因子：
--
通讯作者：
W. Kob
中科院分区：
文献类型：
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作者：
Siddharth Sundararaman;Liping Huang;S. Ispas;W. Kob
我们提出了一个新的方案参数化的有效势，可用于模拟原子系统，如氧化物玻璃。作为优化的输入数据，我们使用的径向分布函数的液体和玻璃的振动态密度，都从从头计算模拟，以及实验数据的玻璃密度的压力依赖性。对于二氧化硅的情况下，我们发现，这种新的计划有利于找到对电位是显着更准确的比以前的，即使功能形式是相同的，从而表明，即使是简单的两体电位可以优于更复杂的三体电位上级。我们通过计算弹性模量的压力依赖性对新势进行了检验，发现与相应的实验数据吻合得很好。
We propose a new scheme to parameterize effective potentials that can be used to simulate atomic systems such as oxide glasses. As input data for the optimization, we use the radial distribution functions of the liquid and the vibrational density of state of the glass, both obtained from ab initio simulations, as well as experimental data on the pressure dependence of the density of the glass. For the case of silica, we find that this new scheme facilitates finding pair potentials that are significantly more accurate than the previous ones even if the functional form is the same, thus demonstrating that even simple two-body potentials can be superior to more complex three-body potentials. We have tested the new potential by calculating the pressure dependence of the elastic moduli and found a good agreement with the corresponding experimental data.