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MSE 614: Modeling & Simulation in Materials Science & Engineering: Classical Mechanics

In the spring semester of 2020, graduate students from several departments and programs at the University of Tennessee took a course in Classical Molecular Dynamics Simulation offered by Professor David Keffer. As part of their final project, the students identified a system of interest to them, formulated a problem statement and investigated it using MD simulation implemented in LAMMPS. The project had three deliverables: (1) a written report, (2) a poster presented during an in-class poster session and (3) an interactive webpage featuring a structure or animation from their simulation. This page presents the webpages from this final project.

Note: Since the JSMol JavaScript renders the interactive structures on the fly, some of these structures may take up to 30 seconds to load. Be patient. All these pages work.

  1. Dami Akamo (Bredesen Center) - MD Simulation of the Influence of Stacking Arrangement on Thermal and Elastic properties of Graphite
  2. Amirfarzad Behnam (CEE) - Peridynamics simulation of initiation and propagation of a crack in a pre-notched plate
  3. Jaswanth Bommidi (MSE) - Deformation Twinning in FCC materials
  4. Priyojit Das (Genome Science & Technology) - Aggregation Analysis of Cohesive Self-propelled Brownian Particles
  5. Abhijeet Dhakane (Bredesen Center) - Phase Separation Kinetics in Ni0.5-Ag0.5
  6. Tugrul Ertugrul (MABE) - Effect of imperfections on mechanical properties of copper
  7. Kaycee Gass (MABE) - Study of Ammonia Interactions with Carboxyl Groups
  8. Md Abdullah Al Hasan (MABE) - Effect of Al content on Lattice Thermal Conductivity of AlxCoCrFeNi High-Entropy Alloy via Atomistic Simulation
  9. Sumeer Khanna (MSE) - Comparison of Energy Transport in Atomically Thin-Layered Molybdenum Disulphide (MoS2) and Gallium Nitride (GaN)
  10. Justin K. Kirkland (Chemistry) - Evaluation of Oxygen Diffusivity through Solvents for Simulation of Metal/Oxygen Batteries
  11. Carson Mize (Chemistry) - Temperature Dependence of Oxygen Motion on Ag(100)
  12. Nikhil Nambiar (CBE) - Coarse grained simulation of DNA-based hairpin force sensors
  13. Matheus Pianassola (MSE) - Comparison of MD Methods to Estimate the Melting Temperature of Aluminum Under High Pressure
  14. Anirban Roy (MABE) - MD simulation of Water/Platinum interface
  15. Daniel Rutstrom (MSE) - Melting of CdTe
  16. Dylan Windsor (MSE) - Oxygen Vacancy Simulation in BaTiO3
  17. Lu Yu (MSE) - Process Optimization of Developing Disordered Graphitic Structures from Amorphous Carbons at Different Densities
  18. Chao Zheng (MSE) - Molecular Dynamics Study of Cooling Rate and Pressure Effects on Phase Transformation of CuNi Alloy
  19. Wenyuan Zhu (MABE) - Interfacial Energy and Growth of Al2Cu through Molecular Dynamics Simulation

posted: April, 2020.
updated: April, 2020.