论文标题
通过基于神经网络电位的分子动力学模拟研究的尿尿酸铅和尿酸钙尿酸氢化氢膜酸酯中阳离子间质扩散
Cation interstitial diffusion in lead telluride and cadmium telluride studied by means of neural network potential based molecular dynamics simulations
论文作者
论文摘要
使用最近开发的方法来代表神经网络电位的基于AB的力场，我们进行了卸尿酸铅（PBTE）（PBTE）和池醇酸酯（CDTE）晶体的分子动力学模拟。特别是，我们研究了这两个系统中单个阳离子间隙的扩散。我们的模拟表明，间质量通过两种不同的机制迁移：通过间质位点之间的啤酒花和通过晶格原子交换。我们提取这两种机制的激活能，并显示总扩散系数的温度依赖性如何偏离Arrhenius行为。通过比较三个不同的独立训练电位的结果来估算神经网络方法的准确性。
Using a recently developed approach to represent ab initio based force fields by a neural network potential, we perform molecular dynamics simulations of lead telluride (PbTe) and cadmium telluride (CdTe) crystals. In particular, we study the diffusion of a single cation interstitial in these two systems. Our simulations indicate that the interstitials migrate via two distinct mechanisms: through hops between interstitial sites and through exchanges with lattice atoms. We extract activation energies for both of these mechanisms and show how the temperature dependence of the total diffusion coefficient deviates from Arrhenius behaviour. The accuracy of the neural network approach is estimated by comparing the results for three different independently trained potentials.
