Abstract
Several tetrahedrally close-packed (tcp) phases, such as $\ensuremath{\beta}\text{-W}$, $\ensuremath{\beta}\text{-Ta}$, and $\ensuremath{\beta}\text{-U}$, are believed to be stabilized by impurities. Here we analyze the various ways in which impurities can be dissolved in tcp structures paying special attention to interstitial configurations in the $\ensuremath{\beta}\text{-W}$ (A15) structure. We find that at most there are only seven interstitial positions possible. Through ab initio calculations we show that common impurities such as C, N, O, and F, dissolve interstitially in $\ensuremath{\beta}\text{-W}$ and that N, O, and F interstitials prefer the same position in the $\ensuremath{\beta}\text{-W}$ (A15) structure.
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