碱金属卤化物熔点的计算机模拟计算
Calculation of the melting point of alkali halides by means of computer simulations
摘要：
本文研究了NaCl型碱金属卤化物的液-固共存，并通过三种独立的途径计算了它们在1 bar下的熔化温度（Tm）：1）液/固直接共存，2）自由能计算和3）Hamiltonian Gibbs-Duhem积分。三条路线测得的熔点基本一致。NaCl的Tosi-Fumi模型的Tm计算值与实验值以及其他数值计算值符合得很好。然而，考虑NaCl的其他两个模型，SD和JC，高估了NaCl的熔化温度超过200 K。我们还计算了其他碱金属卤化物的熔化温度使用的Tosi-Fumi相互作用势和观察到的预测并不总是接近实验值，因为他们是NaCl。似乎在碱性卤化物的力场领域仍有改进的空间，因为到目前为止，大多数模型仍然无法描述一个简单而重要的性质，如熔点。
英文摘要：
In this manuscript we study the liquid-solid coexistence of NaCl-type alkali halides, described by interaction potentials such as Tosi-Fumi (TF), Smith-Dang (SD) and Joung-Cheatham (JC), and compute their melting temperature (Tm) at 1 bar via three independent routes: 1) liquid/solid direct coexistence, 2) free-energy calculations and 3) Hamiltonian Gibbs-Duhem integration. The melting points obtained by the three routes are consistent with each other. The calculated Tm of the Tosi-Fumi model of NaCl is in good agreement with the experimental value as well as with other numerical calculations. However, the other two models considered for NaCl, SD and JC, overestimate the melting temperature of NaCl by more than 200 K. We have also computed the melting temperature of other alkali halides using the Tosi-Fumi interaction potential and observed that the predictions are not always as close to the experimental values as they are for NaCl. It seems that there is still room for improvement in the area of force-fields for alkaline halides, given that so far most models are still unable to describe a simple yet important property such as the melting point.
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