Monoclinic-to-tetragonal transition in HfO2 induced by swift heavy ions: Effects of thermal spike and oxygen defects
Source abstract
Abstract
Phase transition induced by swift heavy ions in HfO 2 are detrimental to the reliability of HfO 2 -based aerospace devices. In this paper, the monoclinic to tetragonal phase transition in HfO 2 has been simulated by molecular dynamics combined with the two-temperature model. The specific roles of thermal spike, oxygen defects, and their coupling effects which have been considered as the key factors contributing to the phase transition in HfO 2 were reported. Thermal spike results in sharply enhanced atomic stress, triggering the phase transition. The introduction of oxygen vacancies leads to significant reduction in the stress and corresponding electronic stopping threshold for phase transition. In addition, the presence of the oxygen defects results in reduced thermal conductivity and stronger electron-phonon coupling, which enhances the energy transmission to the lattice and further lowers the electronic stopping threshold. Sufficient number of oxygen vacancies are necessary for the survival of tetragonal phase to reduce the average potential energy of atoms.
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Research context
OpenAlex topics: Semiconductor materials and devices · Advanced Memory and Neural Computing · Ferroelectric and Negative Capacitance Devices
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
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