Jim Lutsko

Jim Lutsko

he/him

My interests include Statistical Physics; Crystallization; Density Functional Theory, Simulation methods - particularly rare event techniques, Protein physics, Granular physics and Crystal Growth. I am based in the Physics of Complex Systems and Statistical Mechanics group at the Universite Libre de Bruxelles.

[010] Molecular-dynamics method for the simulation of bulk-solid interfaces at high temperatures

A new method for the molecular-dynamics simulation of bulk planar interfaces at high temperatures is presented. The method uses the basic Parrinello-Rahman (constant-stress) scheme, modified for the application to inhomogeneous systems. Since our computational cell contains only one interface with two-dimensional (2D) periodic border conditions, we are able to study isolated interfaces all the way up to melting. The interaction between boundaries which may lead to their annihilation at higher temperatures, which is a problem when 3D periodic borders are applied, is thus avoided. As an application, the method is used to study the stability of a grain boundary at high temperatures. Observations on a possible connection between grain-boundary migration and “premelting” are discussed.

Recommended citation: J. F. Lutsko, D. Wolf, S. Yip, S. R. Phillpot, and T. Nguyen, "Molecular-dynamics method for the simulation of bulk-solid interfaces at high temperatures", Phys. Rev. B, 38, 11572 (1988)
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