scholarly journals Molecular Dynamics Study of Stress Effects on Raman Frequencies of Crystalline Silicon.

1998 ◽  
Vol 41 (4) ◽  
pp. 481-487 ◽  
Author(s):  
Tomio IWASAKI ◽  
Naoya SASAKI ◽  
Hiroshi MORIYA ◽  
Hideo MIURA ◽  
Norio ISHITSUKA
Keyword(s):  
Molecular Dynamics ◽  
Crystalline Silicon ◽  
Stress Effects

scholarly journals Stress effects on the initial lithiation of crystalline silicon nanowires: reactive molecular dynamics simulations using ReaxFF

2015 ◽  
Vol 17 (5) ◽  
pp. 3832-3840 ◽  
Author(s):  
Alireza Ostadhossein ◽  
Ekin D. Cubuk ◽  
Georgios A. Tritsaris ◽  
Efthimios Kaxiras ◽  
Sulin Zhang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Energy Density ◽  
Silicon Nanowires ◽  
Crystalline Silicon ◽  
High Capacity ◽  
Li Ion Batteries ◽  
Reactive Molecular Dynamics ◽  
Stress Effects ◽  
Li Ion ◽  
Dynamics Simulations

Silicon (Si) has been recognized as a promising anode material for the next-generation high-capacity lithium (Li)-ion batteries because of its high theoretical energy density.

scholarly journals Melecular Dynamics Study of Stress Effects on Raman Frequencies of Crystalline Silicon.

1997 ◽  
Vol 63 (611) ◽  
pp. 1511-1517
Author(s):  
Tomio IWASAKI ◽  
Naoya SASAKI ◽  
Hiroshi MORIYA ◽  
Hideo MIURA ◽  
Norio ISHITSUKA
Keyword(s):  
Crystalline Silicon ◽  
Stress Effects

scholarly journals Tight-Binding Molecular Dynamics Simulations on Point Defects Diffusion and Interactions in Crystalline Silicon

1995 ◽  
Vol 396 ◽  
Author(s):  
M. tang ◽  
L. colombo ◽  
T. Diaz De La Rubia
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Point Defects ◽  
Crystalline Silicon ◽  
Tight Binding ◽  
Diffusion Path ◽  
Binding Energies ◽  
Defect Clusters ◽  
Dynamics Simulations

AbstractTight-binding molecular dynamics (TBMD) simulations are performed (i) to evaluate the formation and binding energies of point defects and defect clusters, (ii) to compute the diffusivity of self-interstitial and vacancy in crystalline silicon, and (iii) to characterize the diffusion path and mechanism at the atomistic level. In addition, the interaction between individual defects and their clustering is investigated.

Molecular dynamics study of interfacial thermal transport between silicene and substrates

2015 ◽  
Vol 17 (37) ◽  
pp. 23704-23710 ◽  
Author(s):  
Jingchao Zhang ◽  
Yang Hong ◽  
Zhen Tong ◽  
Zhihuai Xiao ◽  
Hua Bao ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Thermal Resistance ◽  
Amorphous Silicon ◽  
Thermal Transport ◽  
Crystalline Silicon ◽  
Interfacial Thermal Resistance ◽  
Transient Heating ◽  
Multiple Substrates ◽  
First Time

For the first time, the interfacial thermal resistance between silicene and multiple substrates,i.e., crystalline silicon and silica, amorphous silicon and silica are calculated using a transient heating molecular dynamics technique.

Analysis of Heat Conduction in Silicon Using Molecular Dynamics Simulations

2006 ◽  
Author(s):  
Asegun S. Henry ◽  
Gang Chen
Keyword(s):  
Molecular Dynamics ◽  
Lattice Dynamics ◽  
Crystalline Silicon ◽  
Relaxation Times ◽  
Normal Modes ◽  
Md Simulations ◽  
Dynamics Simulations ◽  
Technological Significance ◽  
Fitting Parameters ◽  
Phonon Properties

Silicon's material properties, have been studied extensively because of its technological significance in a variety of industries, including microelectronics. Yet, questions surrounding the phonon relaxation times in silicon continue to linger.1,2 Previous theoretical works3-5 have generated qualitative expressions for phonon relaxation times, however these approaches require fitting parameters that cannot be determined reliably. This paper first discusses implementation issues associated with using the Green-Kubo method in molecular dynamics (MD) simulations. We compare various techniques used in similar works and discusses several implementation issues that have arisen in the literature. We then describe an alternative procedure for analyzing the normal modes of a crystal to extract phonon relaxation times. As an example material we study bulk crystalline silicon using equilibrium MD simulations and lattice dynamics. The environment dependent interatomic potential6 is used to model the interactions and frequency dependent phonon properties are extracted from the MD simulations.

Defect Induced Amortization in Silicon: A Tight Binding Molecular Dynamics Simulation

1993 ◽  
Vol 321 ◽  
Author(s):  
D. Maric ◽  
L. Colombo
Keyword(s):  
Molecular Dynamics ◽  
Electronic Properties ◽  
Structural Properties ◽  
Crystalline Silicon ◽  
Ion Beam ◽  
Tight Binding ◽  
Dynamics Simulation ◽  
Rapid Quench ◽  
Amorphous Network ◽  
Different Temperatures

ABSTRACTWe present an investigation on the amorphization process of crystalline silicon induced by ion beam bombardment by simulating the insertion of self-interstitials at different temperatures. The simulation is carried out by tight-binding molecular dynamics which allows for a detailed characterization of the chemical bonding and electronic properties of the irradiated samples. The irradiation process consists of two steps: (i) insertion of defects at a constant rate; (ii) annealing of the sample and observation of its structural properties. Thanks to the large size of the simulation cell (up to 276 atoms) we can characterize the amorphous network both on the short-range and Medium-range length scale. Electronic properties are investigated as well and their evolution is monitored during the insertion process. Finally, we present a thorough comparison of the structural properties of the irradiated sample with amorphous silicon as obtained by rapid quench from the Melt.

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