二氧化钛经验势的相行为
Phase behaviour of empirical potentials of titanium dioxide
摘要：
近年来，已经提出了几个相对相似的二氧化钛经验模型，作为松井和赤木势的重新参数化，用Lennard-Jones相互作用代替白金汉相互作用。然而，由于伦纳-琼斯势的排斥区域的陡峭性，这种重新参数化的模型导致与原始势相比相当不同的机械和热力学性质。在这里，我们使用基于爱因斯坦晶体方法的自由能计算来计算Matsui-Akaogi势及其基于Lennard-Jones的重新参数化的相图。两种电位都能够支持实验中观察到的大量不同的二氧化钛多晶型物，但是各个相的热力学稳定性区域彼此显著不同。此外，没有潜在的结果相行为是完全符合现有的实验证据。
英文摘要：
In recent years, several relatively similar empirical models of titanium dioxide have been proposed as reparameterisations of the potential of Matsui and Akaogi, with the Buckingham interaction replaced by a Lennard-Jones interaction. However, because of the steepness of the repulsive region of the Lennard-Jones potential, such reparameterised models result in rather different mechanical and thermodynamic properties compared to the original potential. Here, we use free-energy calculations based on the Einstein crystal method to compute the phase diagram of both the Matsui-Akaogi potential and one of its Lennard-Jones-based reparameterisations. Both potentials are able to support a large number of distinct crystalline polymorphs of titanium dioxide that have been observed in experiment, but the regions of thermodynamic stability of the individual phases are significantly different from one another. Moreover, neither potential results in phase behaviour that is fully consistent with the available experimental evidence.
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