Transactions of the Korean Society of Mechanical Engineers A (대한기계학회논문집A)

The Korean Society of Mechanical Engineers (대한기계학회)
권호 표지
DOI QR코드

DOI QR Code

A Study on Stress Intensity Factors and Dislocation Emission via Molecular Dynamics

분자수준 시뮬레이션을 이용한 응력확대계수 및 전위이동에 관한 연구

  • Published : 2000.04.01
Download PDF
⟨ Previous Next ⟩

Abstract

The paper addresses an application of molecular dynamics technique for fracture mechanics. Molecular dynamics simulation is an atomistic approach, while typical numerical methods such as finite element methods are macroscopic. Using the potential functions, which express the energy of a molecular system, a virtual specimen with molecules is set up and the trajectory of every molecule can be calculated by Newton's equation of motion. Several three-dimensional models with various types of cracks are considered. The stress intensity factors, the sizes of plastic zone as well as the dislocation emission are sought to be compared with the analytical solutions, which result in good agreement.

Keywords

References

  1. William, D. C., 1994, Materials Science and Engineering, Wiley & Sons, Inc.
  2. Greenspan, D., 1991, Quasi-Molecular Modelling, World Scientific Lecture Notes in Physics-Vol. 44, Singapore
  3. Wagner, N. J., Holian, B. L. and Voter, A. F., 1992, 'Molecular Dynamics Simulation of Two-Dimensional Materials at High Strain Rates,' Phy. Rew. A, Vol. 45, No. 12, pp. 8457-8470 https://doi.org/10.1103/PhysRevA.45.8457
  4. Holian, B. L., 1991, 'Effects of pairwise versus many-body forces on high-stress plastic deformation', Phy. Rew A, Vol. 43, No. 6, pp. 2655-2661 https://doi.org/10.1103/PhysRevA.43.2655
  5. Rapaport, D. C., 1995, The Art of Molecular Dynamics Simulation, Cambridge University Press
  6. Lloyd Fosdick, 1995, Molecular Dynamics: An Introduction, HPSC Group of the University of Colorado
  7. Gdoutos, E. E., 1993, Fracture mechanics, Kluwer Academic Publishers
  8. Choi, D. K., Kim, J. W., 1998,'Calculation of Stress Intensity Factors Using Three-Dimensional Molecular Dynamics Simulation,' METALS AND MATERIALS, Vol. 4, No. 4, pp. 920-924
  9. Walter, D. P., 1994, Formulas for stress, strain and structural matrices, Wiley & Sons, Inc.
  10. Farid, F. A., 1997, 'Portrait of a Crack: Rapid Fracture Mechanics Using Parallel Molecular Dynamics,' IEEE Computational Science & Engineering, pp.150-l54 https://doi.org/10.1109/99.609835