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![[Figure 3]](kc5022fig3mag.jpg)
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Figure 3
(a) Volume per atom (Å3) for Pmmn-NiSi as a function of pressure as calculated from the Au pressure marker using the EoS of Dewaele et al. (2004  ; filled circles). The solid line is a third-order Birch–Murnaghan EoS fitted to the data with all three parameters allowed to vary (V0, K0 and K0′). The dashed lines are the volume-corrected EoS fitted to the ab initio simulation results of Wood et al. (2013) over the range 10.75 < V < 12.0 Å3 atom−1 (short dashes) and 6.5 < V < 10.5 Å3 atom−1 (long dashes). The uncorrected ab initio EoSs are represented by the dash–dot lines; see text for details. (b) Residuals of the fit to the data based on the Au standard in which V0 was allowed to vary. The thin dashed lines represent ±0.25% V. (c) Vai − Vexp for the low-pressure (green thick solid line) and high-pressure (blue thick dashed line) ab initio EoSs (both volume corrected). The thin solid line at y = 0 represents the experimental EoS presented in (a) and the thin dashed lines represent ±0.25% V as in (b). |
![[Figure 3]](kc5022fig3.jpg)
 | JOURNAL OF APPLIED CRYSTALLOGRAPHY |
ISSN: 1600-5767
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