Abstract
We report first-principles calculations of the triple point that allow us to predict the triple point temperature of atomic fluids to an accuracy that has not been previously possible. This is achieved by proposing a molecular simulation technique that can be used for solid-liquid equilibria at arbitrarily low pressures. It is demonstrated that the triple point is significantly influenced by the choice of two-body, three-body and quantum interactions. An improved theoretical understanding of triple points is important for both science in general, and metrology in particular, as it links the Boltzmann constant and the Kelvin temperature scale to fundamental constants.
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