Structure and properties of nanoscale materials: theory and atomistic computer simulation

2012 ◽  
Vol 9 (3/4/5/6/7) ◽  
pp. 576
Author(s):  
C. Bichara ◽  
P. Marsal ◽  
C. Mottet ◽  
R. Pellenq ◽  
F. Ribeiro ◽  
...  
Keyword(s):  
Computer Simulation ◽  
Nanoscale Materials ◽  
Structure And Properties ◽  
Atomistic Computer Simulation

Atomistic Computer Simulation of Alloy Corrosion

2009 ◽  
pp. 17-17-11
Author(s):  
RC Newman ◽  
Q Song ◽  
RA Cottis ◽  
K Sieradzki
Keyword(s):  
Computer Simulation ◽  
Atomistic Computer Simulation

scholarly journals Structures and properties of phosphate-based bioactive glasses from computer simulation: a review

2017 ◽  
Vol 5 (27) ◽  
pp. 5297-5306 ◽  
Author(s):  
Jamieson K. Christie ◽  
Richard I. Ainsworth ◽  
Sergio E. Ruiz Hernandez ◽  
Nora H. de Leeuw
Keyword(s):  
Computer Simulation ◽  
Computer Simulations ◽  
Atomic Structure ◽  
Phosphate Glasses ◽  
Structure And Properties ◽  
Bioactive Glasses ◽  
Structures And Properties

Computer simulations have enabled breakthroughs in understanding the connections between the atomic structure and properties of bioactive phosphate glasses.

An Atomistic Computer Simulation of Crack Extension in Cubic Silicon Carbide

1992 ◽  
Vol 278 ◽  
Author(s):  
Akitaka Sawamura ◽  
Yoichi Watanabe ◽  
Ryoichi Yamamoto
Keyword(s):  
Stress Intensity Factor ◽  
Computer Simulation ◽  
Silicon Carbide ◽  
Stress Intensity ◽  
Intensity Factor ◽  
Main Crack ◽  
Crack Extension ◽  
Crack Tip ◽  
Cubic Silicon Carbide ◽  
Atomistic Computer Simulation

AbstructAn atomistic computer simulation of mode I crack extension in cubic silicon carbide has been performed using a realistic many–body interatomic potential computed by Tersoff. The crack front is parallel to the [110] direction and the crack plane lies in the (111) plane. The stable crack tip configurations were calculated and the effective stress intensity factor and the effective crack tip position were evaluated in the relaxed atomic configuration by the least-square method. The crack was stable over a wide range of the stress intensity factors from 0. 6KG to 3. 4KG, where KG is the Griffith critical stress intensity factor. At 3.5KG an interatomic bond near the tip across the (001) plane ruptured and the crack advanced. When the crack is stable, the effective K is larger than the given K by nearly 0. 2KG to 0.4KG. Crack tip process was also simulated over a range of temperatures. At 1000K. secondary cracks were nucleated and grew like voids around the main crack, and thus the main crack was blunted.

Sign in / Sign up

Export Citation Format

Share Document