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- W2883729340 abstract "Radiation can affect a material in many ways. Knowledge of this is vital in choosingthe right material for application wherein the material is subjected to radiation. Innuclear fission reactors, materials inside the reactor vessel are exposed to radiationsof all kinds. It is important to study their interaction with the materials becausethey affect the microstructure of the materials which in turn has a devastating effecton the macroscopic properties of the materials. With increase in computationalpower we have turned to Density Function Theory (DFT), semi-empirical MolecularDynamics (MD) and other types of simulations to study the effect which can be verifiedwith experimental techniques up to a certain extent. The aim of this thesis isto perform the first-ever simulations of displacement cascades using ab initio moleculardynamics (AIMD). To run these extremely costly simulations, it is paramountto first optimize various input parameters. Iron was chosen as it is widely used forstructural components in reactors (as steel alloys). The optimizing simulations weredone using MD simulations with semi-empirical Embedded atom method (EAM)potential in BCC iron with different input parameters including energy of the primaryknock on atom (PKA), position of the PKA relative to damped boundaryconditions, number of atoms, direction of the PKA and damping effects. It is essentialto optimize because simulating large number of atoms significantly increases thetime required for the simulation which also makes it more expensive to carry out theMD simulations. The other parameters are interrelated. For example, simulatingwith a high energy PKA in a small set of atoms distorts the results making themunacceptable. Damping coefficients also have to be optimized for the investigationas a strong damping will essentially quench the lattice. From the MD simulations,we could identify the ideal parameters. The influence of the number of atoms wasfound to be the most significant parameter which in turn decides the maximal PKAenergy that can be simulated ab initio. The largest cell size that is possible to usewith our current computer allocations is around 4000 atoms, limiting the maximalPKA energy to about 500 eV." @default.
- W2883729340 created "2018-08-03" @default.
- W2883729340 creator A5037996010 @default.
- W2883729340 date "2017-01-01" @default.
- W2883729340 modified "2023-09-23" @default.
- W2883729340 title "Optimization of parameters for ab initio molecular dynamics simulation of displacement cascades" @default.
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- W2883729340 hasPublicationYear "2017" @default.
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