1. Review on LAMMPS-interatomic potentials, ensembles 2. Infiles a. infile commands for quench (binary, ternary)-determine the melting point of the alloy b. infile for nano-indentation c. infile for uniaxial tensile deformation of Cu-Zr based amorphous alloys d. infile for pure shear e. Infile for crack propagation (mode-I) f. Glass matrix composites (Cu-based)References:1. www.lammps.sandia.gov2. Moleculardynamics simulations by JM Haile3. Handbook of materials modeling by S. YIP
1. Introduction to Fluent2. Applications of Fluent3. How to solve a problem using fluent
Experiment-1validate the interatomic potentiala. create random solid soultion of Cu50Zr50 alloy (50 Å x 50 Å x 50 Å; 50 Å x 50 Å x 100 Å)b. melt the binary alloy at three different temperatures (1500 K, 2000 K, 1000 K). Use 20000 iterations to reach the above tempec. compare the temperatures with the experimental observed from the phase diagramd. Use RDF plot to judge the liquid structuree. Quench the alloy (1014 K/s, 1012 K/s, 1010K/s)f. Plot volume vs. temperature during heating, holding and quenching.g. Determine the glass transition temperature and the effect of cooling rate on the transition temperature.h. create ternary Cu47Zr47Al6 amorphous alloy
Experiment-2 Calculating the diffusivity of Cu in amorphous Cu50Zr50 and Cu47Zr47Al6 alloys1. Use compute MSD (mean square displacement) to calculate the diffusivities of Cu, Zr and Al2. Use NPT ensemble Tstart and Tend at 300 K, run the simulation for 50000 iterations, plot MSD values vs time step3. Slope in diffuse regime gives the diffusivity4. Study the effect of temperature(300 K, 500 K, 700 K) on the diffusivity. Calculate activation energy.5. Compare the diffusivities with experimental values (ref: Materials Science and engineering by Raghavan; Calister)
Experiment-3 Effect of loading rate on the strength of amorphous Cu50Zr50 and Cu47 Zr47Al6 thin film during nano-indentation1. Indenter diameter 30 Å (50 Å x 50 Å x 50 Å box size)2. Indenter velocity 2 Å/ps, 5 Å/ps, 7 Å/ps3. Run for 1000 iterations4. Plot load vs displcement5. Contour plots for stress analysis
Experiment-4 Length scale effect on the deformation behavior of Cu50Zr50 and Cu47Zr47Al6 amorphous alloys1. Uniaxial tensile deformation at strain rate 109 s-12. Deform the two sizes3. Run for 1000 iterations4. Calculate the MSD values for Cu, Zr, Al5. What is the effect of Al on the diffusivity of the Cu, Zr?6. Stress vs. strain plots
Experiment-5Theoretical strength of the amorphous Cu50Zr50 and Cu47Zr47Al6 alloys1. Do pure shear at strain rate 1 x 1011 s-1 for two sizes2. What is the effect of box size on the stress-strain behavior3. What is the effect of aluminum on the flow curve
Experiment-6 Synthesis of glass matrix compositesI1. Binary Cu50Zr50 GMC2. Ternary Cu47Zr47Al6 GMC 2D and 3D model (100 Å x 100 Å x 3.5 Å)II. Uniaxial tensile deformation of 2D model till fracture to study the bonding at the glass-crystallite interface
Experiment-7Crack-I mode fracture behavior of Cu50Zr50 amorphous alloy1. Create a crack by deleting atoms2. Take the box size (50 Å x 50 Å x 50 Å)3. Deform at strain rate 1011 s-14. Plot stress vs. strain
Experiment-8a. Flow behavior of fluid in a pipe Laminar and turbulent flowb. Solidification of pure metal in a cylindrical mould
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