Effects of grinding speeds on the subsurface damage of single crystal silicon based on molecular dynamics simulations

2021 ◽  
pp. 149668
Author(s):  
Penghui Li ◽  
Xiaoguang Guo ◽  
Song Yuan ◽  
Ming Li ◽  
Renke Kang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Single Crystal ◽  
Molecular Dynamics Simulations ◽  
Single Crystal Silicon ◽  
Subsurface Damage ◽  
Crystal Silicon ◽  
Dynamics Simulations ◽  
Silicon Based

Molecular dynamics simulations of shock-compressed single-crystal silicon

2014 ◽  
Vol 89 (6) ◽  
Author(s):  
Gabriele Mogni ◽  
Andrew Higginbotham ◽  
Katalin Gaál-Nagy ◽  
Nigel Park ◽  
Justin S. Wark
Keyword(s):  
Molecular Dynamics ◽  
Single Crystal ◽  
Molecular Dynamics Simulations ◽  
Single Crystal Silicon ◽  
Crystal Silicon ◽  
Dynamics Simulations

Potential Analysis in Nanoturning of Single Crystal Silicon Using Molecular Dynamics

2011 ◽  
Vol 239-242 ◽  
pp. 3236-3239 ◽  
Author(s):  
Ying Chun Liang ◽  
Zhi Guo Wang ◽  
Ming Jun Chen ◽  
Jia Xuan Chen ◽  
Zhen Tong
Keyword(s):  
Molecular Dynamics ◽  
Single Crystal ◽  
Diamond Tool ◽  
Single Crystal Silicon ◽  
Crystal Silicon ◽  
Potential Analysis ◽  
Ductile Mode ◽  
Tool Surface ◽  
Dynamics Simulations ◽  
Nanoscale Cutting

Molecular dynamics simulations of the single crystal silicon nanoscale cutting with a diamond tool in ductile mode are carried out to investigate the adhesion phenomenon. After relaxation the silicon atoms on the surface reconstruct to make the potential decrease. The silicon atoms close to the diamond tool have the lowest potential (<-5.5 eV) and form a stable structure with surface atoms on the tool surface.

Strain effect in single-crystal silicon-based multilayer surface acoustic wave structures

1990 ◽  
Vol 190 (2) ◽  
pp. 359-372 ◽  
Author(s):  
V.M. Koleshko ◽  
Yu.V. Meshkov ◽  
V.V. Barkalin
Keyword(s):  
Acoustic Wave ◽  
Single Crystal ◽  
Surface Acoustic Wave ◽  
Single Crystal Silicon ◽  
Strain Effect ◽  
Crystal Silicon ◽  
Silicon Based

Molecular dynamics simulations of void shrinkage in γ-TiAl single crystal

2015 ◽  
Vol 107 ◽  
pp. 58-65 ◽  
Author(s):  
Xiao-Ting Xu ◽  
Fu-Ling Tang ◽  
Hong-Tao Xue ◽  
Wei-Yuan Yu ◽  
Liang Zhu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Single Crystal ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulations

scholarly journals Crystal structure of Ag-exchanged levyne intergrown with erionite: Single-crystal X-ray diffraction and Molecular Dynamics simulations

2020 ◽  
Vol 105 (11) ◽  
pp. 1631-1638 ◽  
Author(s):  
Georgia Cametti ◽  
Sergey V. Churakov
Keyword(s):  
Molecular Dynamics ◽  
Single Crystal ◽  
Molecular Dynamics Simulations ◽  
Exchange Process ◽  
Structural Refinement ◽  
X Ray Diffraction ◽  
Threefold Axis ◽  
Space Group ◽  
X Ray ◽  
Dynamics Simulations

Abstract The modification of natural zeolites via ion exchange is an efficient technique used to improve their performances and tune their properties for specific applications. In this study, a natural levyne-Ca intergrown with erionite was fully exchanged by Ag+ and its structure [with idealized chemical composition Ag6(Si,Al)18O36·18H2O] was investigated by combining a theoretical and experimental approach. Single-crystal X-ray diffraction data demonstrated that Ag-levyne maintained the R3m space group, characteristic of the natural levyne. Ag ions distribute over partially occupied sites along the threefold axis and, differently from the pristine material, at the wall of the 8-membered ring window of the lev cavity. The lack of ~30% of Ag ions that could not be located by the structural refinement is ascribed to the strong disorder of the extraframework occupants. The structural results obtained by Molecular Dynamics simulations are in overall agreement with the experimental data and showed that, on average, Ag+ is surrounded by ~2 H2O and 1 framework oxygen at distances between 2.43 and 2.6 Å. Molecular Dynamics trajectories indicate that the occurrence of silver inside the D6R cage depends on the water content: silver occupancy of D6R cages is estimated to be 83, 30, and 0% when the structure contains 3, 2.5, and 2 H2O per Ag ion, respectively. The cation-exchange process, as demonstrated by scanning electron microscopy and energy-dispersive spectroscopy (SEM-EDS) spectrometry, affects the intergrown erionite as well. A structural characterization of the Ag-erionite phase (with dimension &lt;100 μm) was possible by means of a CuKα micro-focus source: structure solution pointed to P63/mmc space group, indicating no change with respect to natural erionite. In agreement with previous studies, K ions in the cancrinite cage could not be exchanged, whereas Ag+ is found in the eri cavity.

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