Molecular Dynamics Approach and its Application in the Analysis of Multi-Scale

Abstract:

Numerical simulation of the behavior of materials can be used as a versatile, efficient and low cost tool for developing an understanding of material behavior [. The numerical simulation methods include quantum mechanics, molecular dynamics, Voronoi cell finite element method and finite element method et al. These methods themselves are not sufficient for many fundamental problems in computational mechanics, and the deficiencies lead to the thrust of multiple-scale methods. The multi-scale method to model micro-scale systems by coupled continuum mechanics and molecular dynamics was introduced. This paper describes the basic methods of multi-scale and general simulation process of molecular dynamics was reviewed.

• Periodical: Applied Mechanics and Materials (Volumes 444-445)
• Pages: 1364-1369
• DOI: https://doi.org/10.4028/www.scientific.net/AMM.444-445.1364
• Online since: October 2013
• Authors: Wen Hai Gai, R. Guo, Jun Guo
• Keywords: Crack Propagation, Molecular Dynamic (MD), Multi-Scale Coupling Approach

References

[1] Ran Guo. Modeling of interfacial debonding and characterization of thermo-mechanical fatigue in particle reinforced composites. Doctoral dissertation, Beijing. Majored in mechanical engineering, Tsinghua University, (2003).

[2] Rudd R E, Broughton J Q. Concurrent coupling of length scales in solid state systems. Phys. Stat. Sol. (b), 2000, 217(1).

DOI: 10.1002/(sici)1521-3951(200001)217:1<251::aid-pssb251>3.0.co;2-a

[3] Abraham F F, Broughton J Q, Bernstein N, et al. Spanning the continuum to quantum length scales in a dynamic simulation of brittle fracture. Europhysics Letters, 1998, 44: 783.

DOI: 10.1209/epl/i1998-00536-9

[4] F.F. Abraham, J.Q. Broughton, N. Bernstein, E. Kaxiras, Spanning the continuum to quantum length scales in a dynamic simulation of brittle fracture, Europhys. Lett. 44 (6) (1998) 783–787.

DOI: 10.1209/epl/i1998-00536-9

[5] J.Q. Broughton, F.F. Abraham, N. Bernstein, E. Kaxiras, Concurrent coupling of length scales: methodology and application, Phys. Rev. B 60 (4) (1999) 2391–2403.

DOI: 10.1103/physrevb.60.2391

[6] Broughton J Q, Abraham N, Bernstein N, et al. Concurrent coupling of length scales: Methodology and applications. Phys. Rev. B, 1999, 60: 2391.

DOI: 10.1103/physrevb.60.2391

[7] Broughton JQ, Abraham FF, et al. Concurrent coupling of length scales; methodology and application. Phys. Rev. B., 1999, 60(4): 2391~2403.

DOI: 10.1103/physrevb.60.2391

[8] Gungor MR, Gray LJ, Zhou SJ, et al. Modeling of failure in metallic thin films induced by stress and electro migration: a multiscale computational analysis. Materials Research Society Symposium-proceedings, 1999, 538: 263~268.

DOI: 10.1557/proc-538-263

[9] Muralidharan K, Deymier PA, Simmons JH. Multiscale modeling of wave propagation: MD hybrid method. Materials Research Society Symposium Proceedings, 2002, 731: 15~20.

DOI: 10.1557/proc-731-w4.7

[10] Nattavut T, Ichikawa Y, Kawamura K, et al. Molecular simulation and multiscale homogenization analysis for micro inhomogeneous clay materials. Engineering Computations, 2003, 20(5-6): 559~582.

DOI: 10.1108/02644400310502450

[11] Nattavut T, Ichikawa Y, Kawamura K, et al. Molecular dynamics and multiscale homo-genization analysis of seepage/diffusion problem in bentoniteclay. International Journal for Numerical Methods in Engineering, 2002, 54(12): 1717~1749.

DOI: 10.1002/nme.488

[12] Horstemeyer MF, Baskes MI, Prantil VC, et al. A multiscale analysis of fixed - end simple shear using molecular dynamics, crystal plasticity, and a macroscopic internal state variable theory. Modeling and Simulation in Materials Science and Engineering, 2003, 11 (3): 265~286.

DOI: 10.1088/0965-0393/11/3/301

[13] Liu W K, Hao S, Vernerey FJ, et al. Multiscale Analysis and Design in Heterogeneous Systems. ⅤⅡ International Conference on Computational Plasticity, Barcelona, (2003).

[14] Fan Jinghong, Multiscale Analysis for Deformation and Failure of Materials. Beijing, Science Press, (2008).

[15] Qingsheng Yang, Daihua Zheng. Advanced Computational Mechanics. Beijing, Science Press, (2009).