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Evaluation of phenomenological one-phase criteria for the melting and freezing of softly repulsive particles

机译:评价软排斥颗粒融化和冻结的现象学一相标准

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摘要

We test the validity of some widely used phenomenological criteria for the localization of the fluid-solid transition thresholds against the phase diagrams of particles interacting through the exp-6,inverse-power-law,and Gaussian potentials.We find that one-phase rules give,on the whole,reliable estimates of freezing/melting points.The agreement is ordinarily better for a face-centered-cubic solid than for a body-centered-cubic crystal,even more so in the presence of a pressure-driven reentrant transition of the solid into a denser fluid phase,as found in the Gaussian-core model.
机译:针对通过exp-6,反幂律和高斯势相互作用的粒子的相图,我们测试了一些广泛使用的现象学标准对流固转变阈值的定位的有效性。我们发现一相规则总体而言,可以给出可靠的凝固点/熔点估计值。通常,以面为中心的立方固体比以体为中心的立方晶体更好地达成一致,甚至在压力驱动的折返转变的情况下,该一致性也更好。如高斯核模型中所见,固体转化为更稠密的流体相。

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