Enhancing the stability of the <i>ω</i> phase of zirconium alloys via local interlayer twists

The addition of solute provides an effective means to alter the stability phases in metallic materials. This is particularly true for metastable t\ensuremath{\omega} phase Ti- and Zr-based alloys; however, underlying mechanism remains inconclusive. In present work, we show that $\ensuremath{\omega}\ensuremath{\rightarrow}\ensuremath{\beta}$ phase-transformation process can be hindered stabilize \ensuremath{\omega} over a wide temperature pressure range. demonstrated by molecular dynamics simulations Zr-Nb alloys. particular, Nb dopants lead formation defect structure Zr-\ensuremath{\omega} phase, i.e., there corotation six atoms {0002} plane 30 \ifmmode^\circ\else\textdegree\fi{} along $c$ axis lattice. We refer this as local interlayer twist (LIT). LITs are energetically preferred within Nb-rich regions interlock lattices, thus retarding transformation. Furthermore, our density-functional theory calculations suggest should work Zr- Ti-based alloys with small atoms. findings enrich understanding complex kinetics