Crystal Growth of the Lennard-Jones (100) Surface by Means of Equilibrium and Nonequilibrium Molecular Dynamics

Briels, W.J. and Tepper, H.L. (1997) Crystal Growth of the Lennard-Jones (100) Surface by Means of Equilibrium and Nonequilibrium Molecular Dynamics. Physical Review Letters, 79 (25). pp. 5074-5077. ISSN 0031-9007

Preview

PDF
135Kb

Abstract:	On the basis of Onsager's hypothesis a new method is presented to calculate growth rate constants of various crystal faces from the fluctuations of interfaces during NVT simulations. The method is applied to the (100) face of a Lennard-Jones crystal grown from the melt. The results are in perfect agreement with those obtained by means of NPT nonequilibrium simulations. The new method allows for much better statistics at the cost of much less computation time. The use of Onsager's hypothesis to derive the microscopic expression for the growth rate constant may serve as an example for applications in other fields.
Item Type:	Article
Copyright:	© 1997 The American Physical Society
Faculty:	Science and Technology (TNW)
Research Group:	Computational Biophysics (CBP)
Link to this item:	http://purl.utwente.nl/publications/59760
Official URL:	http://dx.doi.org/10.1103/PhysRevLett.79.5074
Export this item as:	BibTeX EndNote HTML Citation Reference Manager

Show download statistics for this publication

Repository Staff Only: item control page

Metis ID: 106347