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Interface-Controlled Phase Stability in Polymorphic HfO$_2$ Revealed by Machine-Learning Atomistic Simulations

Zhu, Xudong et al.
arXiv (All) · Papers
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computational-physicsmaterials-science
HfO$_2$ exhibits rich polymorphism, and competition among different phases underpins many of its functional properties. Yet bulk free-energy relations alone cannot explain phase selection at mixed-phase boundaries, where interface orientation and structural continuity constrain collective rearrangem
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