CM_Part_4

CM_Part_4 - Metropolis Monte Carlo: Examples surface layer...

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University of Virginia, MSE 4270/6270: Introduction to Atomistic Simulations, Leonid Zhigilei Metropolis Monte Carlo: Examples Adam DiNardo, undergraduate REU student from Penn State University, Metropolis Monte Carlo simulations of the compositional ordering in Si-Ge clusters. 30 40 50 60 Z 30 40 50 60 X 30 40 50 60 Y X 30 40 50 60 Z 30 40 50 6 0 X 30 40 50 6 0 Y X Si - blue , Ge - red initial final Oscillatory surface segregation of Si-Ge alloys Kelires & Tersoff, Phys. Rev. Lett. 63 , 1164, 1989. Two types of Monte Carlo moves – small atomic displacements and interchange of atom type are used to investigate surface segregation vs temperature in Si-Ge alloys. surface layer second layer
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University of Virginia, MSE 4270/6270: Introduction to Atomistic Simulations, Leonid Zhigilei Lattice Monte Carlo. Ising Model. = ) ( ij i i j i S H S S J E Models in which particles belong to the lattice sites and interact locally can be a good representation of a number of real systems (magnetic materials, binary alloys, etc.). There are several modifications of lattice MC: In the original Ising model the internal energy of a system (e.g. magnetic material) is calculated as the sum of pair interaction energies between the atoms or molecules, which are attached to the nodes of a regular lattice. In terms of magnetic material , we have a discrete set of degrees of freedom interacting with each other and an external magnetic field. The spin variable S
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CM_Part_4 - Metropolis Monte Carlo: Examples surface layer...

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