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Efficiency and fidelity of molecular simulations relevant to dislocation evolutions
- Source :
- Computational Materials Science. 139:266-272
- Publication Year :
- 2017
- Publisher :
- Elsevier BV, 2017.
-
Abstract
- The comparative simulations of dislocation evolution in nanoindentation are carried out in terms of both molecular dynamics (MD) and energy minimization (EM) methods, to explore what really govern the computational efficiency and fidelity in molecular simulations relevant to dislocation evolutions. It is found that although all simulations can present similar relationship between indentation force and depth, there still might be some significant differences in the simulated dislocation patterns and computational efficiency. Firstly, the EM simulations show more complicated dislocations. Secondly, the necessary computational effort of EM increases nonlinearly with indentation depth, compared to the linear dependence in MD simulations, namely EM shows higher efficiency than MD in shallow indentation, but vice versa in deeper ones. More importantly, it is revealed that the time consumption of the minimization iteration is strongly dependent on the moving of dislocation loops and increases greatly when dislocation loops move long distances. Whereas MD simulations of complicated dislocations patterns may need less time cost but present immature dislocation evolutions, since the relaxation steps in MD simulations are fixed beforehand, regardless of the dislocation loops moving to equilibrium state or not. (C) 2017 Elsevier B.V. All rights reserved.
- Subjects :
- Materials science
General Computer Science
Thermodynamic equilibrium
General Physics and Astronomy
Relaxation (iterative method)
02 engineering and technology
General Chemistry
Nanoindentation
021001 nanoscience & nanotechnology
Energy minimization
01 natural sciences
010101 applied mathematics
Computational Mathematics
Molecular dynamics
Classical mechanics
Mechanics of Materials
Indentation
General Materials Science
Minification
Statistical physics
0101 mathematics
Dislocation
0210 nano-technology
Subjects
Details
- ISSN :
- 09270256
- Volume :
- 139
- Database :
- OpenAIRE
- Journal :
- Computational Materials Science
- Accession number :
- edsair.doi...........c07f51bcb05b3772fddedd41ed9e1b09