Figure 5
Enthalpy (here equal to Gibbs free energy) of NiSi phases from athermal VASP simulations as a function of pressure, relative to that of the CsCl structure. The enthalpy curves shown are identical to those given in Fig. 3 of Vocadlo et al. (2012BB50), with the curve for the new Pmmn phase added (thick dot-dashed line; shown in red in the electronic version of the journal). With increasing pressure the sequence of stable phases of NiSi is now MnP structured [rightwards arrow] Pmmn phase [rightwards arrow] CsCl structured, with transition pressures of 21 and 264 GPa, respectively. Note, however, that the free-energy difference between many of the structures is only ~5-25 meV atom-1.  [article HTML]

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