Department of Physics and Astronomy, University of Iowa, Iowa City, Iowa 52242, USA.
Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA.
Phys Rev E. 2017 Jan;95(1-1):013206. doi: 10.1103/PhysRevE.95.013206. Epub 2017 Jan 17.
Self-diffusion and interdiffusion coefficients of binary ionic mixtures are evaluated using the effective potential theory (EPT), and the predictions are compared with the results of molecular dynamics simulations. We find that EPT agrees with molecular dynamics from weak coupling well into the strong-coupling regime, which is a similar range of coupling strengths as previously observed in comparisons with the one-component plasma. Within this range, typical relative errors of approximately 20% and worst-case relative errors of approximately 40% are observed. We also examine the Darken model, which approximates the interdiffusion coefficients based on the self-diffusion coefficients.
使用有效势能理论（EPT）评估二元离子混合物的自扩散和互扩散系数，并将预测结果与分子动力学模拟的结果进行比较。我们发现 EPT 与分子动力学在弱耦合到强耦合的范围内吻合良好，这与之前与单组分等离子体比较时观察到的耦合强度范围相似。在这个范围内，观察到约 20%的典型相对误差和约 40%的最差相对误差。我们还研究了 Darken 模型，该模型基于自扩散系数来近似互扩散系数。
