Figure 5
From: Unravelling oxygen driven α to β phase transformation in tungsten
Calculated powder XRD patterns for different concentrations of oxygen in 4 × 4 × 4 supercell of α-W. Insets on the left side of the main peak show the corresponding atomic structure while the insets on the right show the histograms obtained from the Bader charge analysis. W (O) atoms are shown by green (red) balls. In general clustering of O is favored and for O concentration of < 25 at.% one can see regions where there is no oxygen. The number of W atoms with charge (Q) in the range of 5–5.5 e increases as the O concentration increases. There is a large fraction of W atoms that continue to have charge in the range of 5.5–6 e.
