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Title: Shear‐induced amorphization in boron subphosphide (B 12 P 2 ): Direct transition versus stacking fault mediation
Abstract The shear‐induced amorphization has been observed in many strong ceramics and is responsible for their cracking and fragmentation. But its underlying mechanism remains elusive due to the complex structure and bonding environment in strong ceramics. To illustrate the deformation mechanism of local amorphization in strong ceramics, we employed molecular dynamics simulations with a deep‐learning force field to examine the shear‐induced amorphization in B12P2. Surprisingly, we identified a stacking‐fault‐mediated amorphization mechanism along the most plausible slip system (1 1 1)/[1 1 ]. This mechanism is even more favorable at a higher temperature than room temperature. In contrast, the direct crystal to amorphization transition, due to the icosahedral slip, is observed for the other most plausible slip system (0 1 1)/[2 ]. We report the activation volume and the activation free energy for the amorphization along the (1 1 1)/[1 1 ] slip system. The derived activation volume is only 41.47 A3, which is roughly 2–3 icosahedra, suggesting that the localized amorphization in B12P2is mediated by stacking fault formation. The previous results suggest complex amorphization mechanisms in strong ceramics.  more » « less
Award ID(s):
1727428
PAR ID:
10370534
Author(s) / Creator(s):
 ;  
Publisher / Repository:
Wiley-Blackwell
Date Published:
Journal Name:
Journal of the American Ceramic Society
Volume:
105
Issue:
11
ISSN:
0002-7820
Page Range / eLocation ID:
p. 6826-6838
Format(s):
Medium: X
Sponsoring Org:
National Science Foundation
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