TermProjects

TermProjects - Term project Objective: To get experience in...

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University of Virginia, MSE 4270/6270: Introduction to Atomistic Simulations, Leonid Zhigilei Term project Objective : To get experience in designing and performing computer simulations. Timeline : September 15 – have project approved by instructor October 13 – turn in introduction and discuss progress with instructor December 9 and 10 – turn in a report; present your results to the class Below are several examples of possible term projects. These are just examples , you can propose your own project that is relevant to your thesis research or just seems interesting to you. If the intention is to continue computational work in the future, the term project may be a well-defined part of a larger research project. Parts of the project : • Design (or adapt an idea from literature) a simulation that is of scientific or computational interest to you. • Choose and justify computational approach that is appropriate. • Write the code (or add parts to MSE627-MD code) • Perform simulations and analyze the results. • Prepare a report/paper. • Make a short presentation to the class (mini-symposium).
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University of Virginia, MSE 4270/6270: Introduction to Atomistic Simulations, Leonid Zhigilei Cluster formation and disintegration in a vapor N. Lümmen and T. Kraska, Nanotechnology 15 , 525-533 (2004) Research Project : Microcanonical molecular dynamics simulation of a gaseous system with presence of clusters. Potential can be the Lennard- Jones for argon. Perform simulations for different densities and temperatures. Choose P and T based on known phase diagram for Ar. Analyze velocity distributions of atoms. Relate simulation data to Homogeneous Nucleation Theory, e. g. [F. F. Abraham, Homogeneous Nucleation Theory (Academic, New York, 1974] An example of MD simulation of cluster birth-death processes in a vapor: R. Soto and P. Cordero, J. Chem. Phys. 110 , 7316-7325 (1999) N. Lümmen and T. Kraska, Nanotechnology 15 , 525-533 (2004) Computational challenges : Choosing the initial velocities of atoms based on the desired temperature; Identification of clusters; Changing volume/density; Visualization, making animations; Statistical analysis.
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University of Virginia, MSE 4270/6270: Introduction to Atomistic Simulations, Leonid Zhigilei Strain relief mechanisms in lattice mismatched heterostructures A. Kuronen, K. Kaski, L.F. Perondi, J. Rintala, Europhysics Letters 55 19 (2001). Research Project : Simulation of interfacial fracture due to the lattice mismatch between the overlayer and substrate. Calculate stress distributions, Analyze the mechanisms of stress relief (crack propagation, dislocation nucleation). Discuss the final defect configuration. Computational challenges : Choosing parameters of Lennard-Jones potential for two lattices; Calculation of stress distribution, Structural analysis; Visualization, making animations.
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University of Virginia, MSE 4270/6270: Introduction to Atomistic Simulations, Leonid Zhigilei Structure of small atomic clusters
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TermProjects - Term project Objective: To get experience in...

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