Abstract
Molecular dynamics is applicable only to an extremely small region of simulation. In order to simulate a large region, it is necessary to combine molecular dynamics with continuum mechanics. Therefore, we propose a new model where molecular dynamics is combined with micromechanics. In this model, we apply molecular dynamics to the crack tip region and apply micromechanics to the surrounding region. Serious problems exist at the boundary between the two regions. In this study, we manage to solve these problems, and make possible the simulation of the process of crack propagation at the atomic level. In order to examine the validity of this model, we use α-iron for simulation. If the present model is valid, stress and displacement should vary continuously across the boundary between the molecular dynamics region and the micromechanics region. Our model exhibits just such behavior.
| Original language | English |
|---|---|
| Pages (from-to) | 309-329 |
| Number of pages | 21 |
| Journal | International Journal of Fracture |
| Volume | 87 |
| Issue number | 4 |
| DOIs | |
| Publication status | Published - Jan 1 1997 |
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All Science Journal Classification (ASJC) codes
- Computational Mechanics
- Modelling and Simulation
- Mechanics of Materials
Cite this
A method of seamlessly combining a crack tip molecular dynamics enclave with a linear elastic outer domain in simulating elastic-plastic crack advance. / Noguchi, H.; Furuya, Y.
In: International Journal of Fracture, Vol. 87, No. 4, 01.01.1997, p. 309-329.Research output: Contribution to journal › Article
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TY - JOUR
T1 - A method of seamlessly combining a crack tip molecular dynamics enclave with a linear elastic outer domain in simulating elastic-plastic crack advance
AU - Noguchi, H.
AU - Furuya, Y.
PY - 1997/1/1
Y1 - 1997/1/1
N2 - Molecular dynamics is applicable only to an extremely small region of simulation. In order to simulate a large region, it is necessary to combine molecular dynamics with continuum mechanics. Therefore, we propose a new model where molecular dynamics is combined with micromechanics. In this model, we apply molecular dynamics to the crack tip region and apply micromechanics to the surrounding region. Serious problems exist at the boundary between the two regions. In this study, we manage to solve these problems, and make possible the simulation of the process of crack propagation at the atomic level. In order to examine the validity of this model, we use α-iron for simulation. If the present model is valid, stress and displacement should vary continuously across the boundary between the molecular dynamics region and the micromechanics region. Our model exhibits just such behavior.
AB - Molecular dynamics is applicable only to an extremely small region of simulation. In order to simulate a large region, it is necessary to combine molecular dynamics with continuum mechanics. Therefore, we propose a new model where molecular dynamics is combined with micromechanics. In this model, we apply molecular dynamics to the crack tip region and apply micromechanics to the surrounding region. Serious problems exist at the boundary between the two regions. In this study, we manage to solve these problems, and make possible the simulation of the process of crack propagation at the atomic level. In order to examine the validity of this model, we use α-iron for simulation. If the present model is valid, stress and displacement should vary continuously across the boundary between the molecular dynamics region and the micromechanics region. Our model exhibits just such behavior.
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UR - http://www.scopus.com/inward/citedby.url?scp=0000454624&partnerID=8YFLogxK
U2 - 10.1023/A:1007442003884
DO - 10.1023/A:1007442003884
M3 - Article
AN - SCOPUS:0000454624
VL - 87
SP - 309
EP - 329
JO - International Journal of Fracture
JF - International Journal of Fracture
SN - 0376-9429
IS - 4
ER -