Correlations reduce the configurational entropies of liquids below their ideal gas limits. By means of first-principles molecular dynamics simulations, we obtain accurate pair correlation functions of liquid metals, then subtract the mutual information content of these correlations from the ideal gas entropies to predict the absolute entropies over a broad range of temperatures. We apply this method to liquid aluminum and copper and demonstrate good agreement with experimental measurements; then, we apply it to predict the entropy of a liquid aluminum–copper alloy. Corrections due to electronic entropy and many-body correlations are discussed.

中文翻译：

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液态金属的信息熵

相关将液体的构型熵降低到其理想气体极限以下。通过第一性原理分子动力学模拟，我们获得了液态金属的精确对相关函数，然后从理想气体熵中减去这些相关的互信息内容，以预测在宽温度范围内的绝对熵。我们将此方法应用于液态铝和铜，并证明与实验测量结果吻合良好；然后，我们将其应用于预测液态铝铜合金的熵。讨论了由于电子熵和多体相关性引起的校正。