Amorphization-Mediated Si-I to Si-V Phase Transition and Reversible Amorphous Si-V Phase Memory in Silicon Nanoparticles.
- 1J. Mike Walker '66 Department of Mechanical Engineering, Texas A&M University, College Station, Texas77843, United States.
- 2Department of Materials Science & Engineering, Texas A&M University, College Station, Texas77843, United States.
Abstract
An experiment has shown that ∼10 nm Si nanoparticles undergo a Si-I (diamond cubic) to Si-V (simple hexagonal) phase transition under compression, in contrast to the Si-I to Si-II (tetragonal) transition observed in bulk silicon. However, the atomistic mechanism underlying this size-dependent transition pathway remains unclear. Here, we employ molecular dynamics simulations with a machine learning interatomic potential to reveal a stress triaxiality-driven, two-step Si-I to Si-V transition pathway in a spherical Si nanoparticle subjected to an idealized triaxial contact loading model. An intermediate amorphous phase nucleates at the nanoparticle surface and propagates inward around the Si-I core in regions of low stress triaxiality dominated by shear. Within this amorphous shell, Si-V recrystallizes at locations with increased stress triaxiality and hydrostatic pressure. Upon unloading, the Si-V structure transforms into an amorphous state. A subsequent loading-unloading cycle applied to this amorphous nanoparticle reveals a reversible amorphous-to-Si-V transformation, demonstrating a nanoscale phase memory effect.
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BibTeX
@article{deng2026amorphizationmediated,
title = {{Amorphization-Mediated Si-I to Si-V Phase Transition and Reversible Amorphous Si-V Phase Memory in Silicon Nanoparticles.}},
author = {Ziye Deng and Reza Namakian and Wei Gao},
journal = {Nano letters},
year = {2026},
month = sep,
doi = {10.1021/acs.nanolett.6c02592},
url = {https://europepmc.org/article/MED/42916626},
note = {CC BY},
}
RIS
TY - JOUR
TI - Amorphization-Mediated Si-I to Si-V Phase Transition and Reversible Amorphous Si-V Phase Memory in Silicon Nanoparticles.
AU - Ziye Deng
AU - Reza Namakian
AU - Wei Gao
PY - 2026
DA - 2026/09/01
JO - Nano letters
DO - 10.1021/acs.nanolett.6c02592
UR - https://europepmc.org/article/MED/42916626
AB - An experiment has shown that ∼10 nm Si nanoparticles undergo a Si-I (diamond cubic) to Si-V (simple hexagonal) phase transition under compression, in contrast to the Si-I to Si-II (tetragonal) transition observed in bulk silicon. However, the atomistic mechanism underlying this size-dependent transition pathway remains unclear. Here, we employ molecular dynamics simulations with a machine learning interatomic potential to reveal a stress triaxiality-driven, two-step Si-I to Si-V transition pathway in a spherical Si nanoparticle subjected to an idealized triaxial contact loading model. An intermediate amorphous phase nucleates at the nanoparticle surface and propagates inward around the Si-I core in regions of low stress triaxiality dominated by shear. Within this amorphous shell, Si-V recrystallizes at locations with increased stress triaxiality and hydrostatic pressure. Upon unloading, the Si-V structure transforms into an amorphous state. A subsequent loading-unloading cycle applied to this amorphous nanoparticle reveals a reversible amorphous-to-Si-V transformation, demonstrating a nanoscale phase memory effect.
SN - 1530-6984
SN - 1530-6992
ER -