Title: New interaction potentials for alkali and alkaline-earth aluminosilicate glasses Show Chinese title

Title: 碱金属和碱土金属铝硅酸盐玻璃的新相互作用势

Abstract: We apply a recently developed optimization scheme to obtain effective potentials for alkali and alkaline-earth aluminosilicate glasses that contains lithium, sodium, potassium, or calcium as modifiers. As input data for the optimization, we used the radial distribution functions of the liquid at high temperature generated by means of ab initio molecular dynamics simulations and density and elastic modulus of glass at room temperature from experiments. The new interaction potentials are able to reproduce reliably the structure and various mechanical and vibrational properties over a wide range of compositions for binary silicates. We have tested these potentials for various ternary systems and find that they are transferable and can be mixed, thus allowing to reproduce and predict the structure and properties of multi-component glasses. Show Chinese abstract

Abstract: 我们应用一种最近开发的优化方案，以获得含有锂、钠、钾或钙作为改性剂的碱金属和碱土金属铝硅酸盐玻璃的有效势能。 作为优化的输入数据，我们使用了通过第一性原理分子动力学模拟在高温下生成的液体径向分布函数，以及实验测得的室温下玻璃的密度和弹性模量。 新的相互作用势能够可靠地再现二元硅酸盐在广泛组成范围内的结构以及各种力学和振动特性。 我们已经对多种三元体系测试了这些势能，并发现它们具有可转移性并且可以混合，从而能够再现和预测多组分玻璃的结构和特性。