scholarly journals Finite-temperature molecular-dynamics study of unstable stacking fault free energies in silicon

1998 ◽  
Vol 58 (19) ◽  
pp. 12555-12558 ◽  
Author(s):  
M. de Koning ◽  
A. Antonelli ◽  
Martin Z. Bazant ◽  
Efthimios Kaxiras ◽  
J. F. Justo
Keyword(s):  
Molecular Dynamics ◽  
Finite Temperature ◽  
Stacking Fault ◽  
Free Energies

Unstable Stacking Fault Free Energies in Silicon through Empirical Modeling

1998 ◽  
Vol 539 ◽  
Author(s):  
M. De Koning ◽  
A. Antonelli ◽  
Martin Z. Bazant ◽  
Efthimios Kaxiras ◽  
J.F. Justo
Keyword(s):  
Finite Temperature ◽  
Transition State Theory ◽  
Harmonic Approximation ◽  
State Theory ◽  
Dislocation Nucleation ◽  
Stacking Fault ◽  
Empirical Modeling ◽  
Zero Temperature ◽  
Free Energies ◽  
Brittle Ductile Transition

AbstractThe temperature dependence of unstable stacking fault free energies on glide and shuffle {111} planes in silicon is investigated using a finite temperature molecular dynamics approach which includes a full treatment of anharmonic vibrational effects. The results are compared to earlier zero temperature ab initio calculations in which finite temperature effects were estimated using a harmonic approximation to transition state theory (TST). The unstable stacking free energies are interpreted within the framework of Rice‘s dislocation nucleation criterium to characterize a possible change from shuffle to glide plane dominance in the context of dislocation nucleation processes at a sharp crack tip. Such a change may be related to the abrupt brittle-ductile transition observed in silicon.

Mechanism of stacking fault annihilation in 3C-SiC epitaxially grown on Si(001) by molecular dynamics simulations

CrystEngComm ◽  
2021 ◽  
Author(s):  
Andrey Sarikov ◽  
Anna Marzegalli ◽  
Luca Barbisan ◽  
Massimo Zimbone ◽  
Corrado Bongiorno ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Stacking Faults ◽  
Md Simulations ◽  
Stacking Fault ◽  
Dynamics Simulations

In this work, annihilation mechanism of stacking faults (SFs) in epitaxial 3C-SiC layers grown on Si(001) substrates is studied by molecular dynamics (MD) simulations. The evolution of SFs located in...

scholarly journals Doxorubicin Encapsulation in Carbon Nanotubes Having Haeckelite or Stone–Wales Defects as Drug Carriers: A Molecular Dynamics Approach

Molecules ◽  
2021 ◽  
Vol 26 (6) ◽  
pp. 1586
Author(s):  
Leonor Contreras ◽  
Ignacio Villarroel ◽  
Camila Torres ◽  
Roberto Rozas
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Drug Delivery Systems ◽  
Nitrogen Doping ◽  
Drug Carriers ◽  
Acidic Ph ◽  
Free Energies ◽  
Interaction Forces ◽  
Chiral Nanotubes ◽  
Binding Free Energies

Doxorubicin (DOX), a recognized anticancer drug, forms stable associations with carbon nanotubes (CNTs). CNTs when properly functionalized have the ability to anchor directly in cancerous tumors where the release of the drug occurs thanks to the tumor slightly acidic pH. Herein, we study the armchair and zigzag CNTs with Stone–Wales (SW) defects to rank their ability to encapsulate DOX by determining the DOX-CNT binding free energies using the MM/PBSA and MM/GBSA methods implemented in AMBER16. We investigate also the chiral CNTs with haeckelite defects. Each haeckelite defect consists of a pair of square and octagonal rings. The armchair and zigzag CNT with SW defects and chiral nanotubes with haeckelite defects predict DOX-CNT interactions that depend on the length of the nanotube, the number of present defects and nitrogen doping. Chiral nanotubes having two haeckelite defects reveal a clear dependence on the nitrogen content with DOX-CNT interaction forces decreasing in the order 0N > 4N > 8N. These results contribute to a further understanding of drug-nanotube interactions and to the design of new drug delivery systems based on CNTs.

Finite Temperature Infrared Spectra from Polarizable Molecular Dynamics Simulations

2014 ◽  
Vol 10 (8) ◽  
pp. 3190-3199 ◽  
Author(s):  
David Semrouni ◽  
Ashwani Sharma ◽  
Jean-Pierre Dognon ◽  
Gilles Ohanessian ◽  
Carine Clavaguéra
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Infrared Spectra ◽  
Finite Temperature ◽  
Dynamics Simulations
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