Journal
PHYSICAL REVIEW LETTERS
Volume 111, Issue 15, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.111.155501
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Funding
- U.S. Department of Energy, Office of Basic Energy Sciences [DE-FG02-08ER46493]
- National Science Foundation [OCI-1053575]
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Using ab initio molecular dynamics simulations, we perform a comparative study of the defect accumulation process in silicon carbide (SiC) and zirconium carbide (ZrC). Interestingly, we find that the fcc Si sublattice in SiC spontaneously and gradually collapses following the continuous introduction of C Frenkel pairs (FPs). Above a critical amorphization dose of similar to 0.33 displacements per atom (dpa), the pair correlation function exhibits no long-range order. In contrast, the fcc Zr sublattice in ZrC remains structurally stable against C sublattice displacements up to the highest dose of 1.0 dpa considered. Consequently, ZrC cannot be amorphized by the accumulation of C FPs. We propose defect-induced mechanical instability as the key mechanism driving the amorphization of SiC under electron irradiation.
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