The Critical Role of Long-Range Strain-Induced Interactions in Stabilizing Zener Ordering

As a fundamental theory of structural transformations, the Zener ordering of interstitials in a body-centered cubic host lattice, which was established more than half a century ago, has been challenged by recent firstprinciples investigations. In this Letter, we rigorously prove the existence of Zener ordering via Monte Carlo simulations with complete interstitial interactions and demonstrate the critical role of long-range indirect straininduced interactions in stabilizing Zener ordering. These insights improve our understanding of the self-induced collective ordering of point defects in a host lattice and elucidate the fundamental physics of order-disorder phase transitions in alloys.