Helzel, Aron_Testing and Development of methods for the calculation of phase diagrams of interatomic potentials

Helzel, Aron_Testing and Development of methods for the calculation of phase diagrams of interatomic potentials

Caption

Figure 1: Specific heat plotted against the temperature for the Müller-Albe iron potential with a Nested Sampling run with 60 atoms and 4800 walkers. The peaks resemble the transition points with the melting point at about 2500K and a solid-solid phase transition at about 800K. At about 300K the run was stopped, which causes the calculated specific heat to drop to zero at this point.

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