Atomistic Insights into the Phase Transformation of Single-Crystal Silicon during Nanoindentation
Abstract
:1. Introduction
2. MD Simulation Method
3. Structural Phases of Si
4. Theoretical Method
4.1. Sneddon’s Solution
4.2. Calculation of Mechanical Properties
5. Results and Discussion
5.1. P-h Curves
5.2. Loading Procedure
5.3. Unloading Procedure
5.4. Mechanical Properties
6. Conclusions
Author Contributions
Funding
Conflicts of Interest
Abbreviations
Si-I | Silicon single crystal with diamond cubic structure |
Si-II | Silicon with tetragonal structure |
Si-III | Silicon cubic structure with four-fold coordination |
Si-XII | Silicon rhombohedral distortion structure with four-fold coordination. |
BCT-5 | Silicon with five-coordinated body-centered tetragonal structure |
TEM | Transmission electron microscopy |
MD | Molecular dynamics |
P-h curves | Load–indentation depth curves |
LAMMPS | Large-Scale Atomic/Molecular Massively Parallel Simulator |
NSi-II and BCT-5 | Number of Si-II and BCT-5 atoms |
NTotal | Number of transformed Si atoms at the maximum indentation depth |
NReturned atom | Number of Si atoms returned to the original structure upon unloading |
hf | Final depth (the point at which P = 0 in the unloading line.) |
hmax | Maximum indentation depth |
H | Hardness |
E | Elastic modulus |
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Indenter Angle | NSi-II and BCT-5/NTotal | |
---|---|---|
1 K | 300 K | |
45° | 0.34 | 0.363 |
60° | 0.162 | 0.362 |
70° | 0.032 | 0.164 |
Indenter Angle | NReturned atom/NTotal | |
---|---|---|
1 K | 300 K | |
45° | 0.546 | 0.47 |
60° | 0.783 | 0.736 |
70° | 0.955 | 0.877 |
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Chung, Y.J.; Lee, G.H.; Beom, H.G. Atomistic Insights into the Phase Transformation of Single-Crystal Silicon during Nanoindentation. Nanomaterials 2022, 12, 2071. https://doi.org/10.3390/nano12122071
Chung YJ, Lee GH, Beom HG. Atomistic Insights into the Phase Transformation of Single-Crystal Silicon during Nanoindentation. Nanomaterials. 2022; 12(12):2071. https://doi.org/10.3390/nano12122071
Chicago/Turabian StyleChung, Young Jin, Gi Hun Lee, and Hyeon Gyu Beom. 2022. "Atomistic Insights into the Phase Transformation of Single-Crystal Silicon during Nanoindentation" Nanomaterials 12, no. 12: 2071. https://doi.org/10.3390/nano12122071