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Optimization of VASP simulations relating toradiation damage in materials
KTH, School of Engineering Sciences (SCI).
KTH, School of Engineering Sciences (SCI).
2017 (English)Independent thesis Basic level (degree of Bachelor), 10 credits / 15 HE creditsStudent thesis
Abstract [en]

One of the challenges with nuclear reactors is choosing materials that can endure intense levels of radiation. When irradiating a material, the atoms starts a process of ballistic collisions, but it can also lead to radioactive decay or transmutation of the material. The radiation interacts with the materials and causes a wide range of microscopic damages, which over time accumulate to create macroscopic damaging eects such as brittleness, swelling and deformations. With time, the materials can transmute into alloys, and it is of great importance to study irradiation on crystals of dierent elements. It is very common to use molecular dynamics simulations for this sort of research. A well known ab initio simulation package based on Density Functional Theory (DFT) is VASP. Executing a large simulation cell in VASP is computationally expensive however, so the main focus of this project has been to create a program that will speed up the simulations, without sacricing too much accuracy. LAMMPS is another simulation package, but unlike VASP, it is based on classical mechanics. To optimize the simulations, we rst predict the trajectories of the atoms in LAMMPS to see if any will experience strong local compression conditions and if so, use a more accurate potential model for those atoms in VASP. The program written for this task is called LAVAX for LAMMPS VAsp eXchanger. An analysis of the results of simulating radiation damage in a tungsten crystal showed that LAVAX is more ecient by a factor of up to 6.3 compared to running VASP alone.

Place, publisher, year, edition, pages
2017. , 38 p.
National Category
Engineering and Technology
Identifiers
URN: urn:nbn:se:kth:diva-211576OAI: oai:DiVA.org:kth-211576DiVA: diva2:1130148
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Available from: 2017-08-08 Created: 2017-08-08 Last updated: 2017-08-08Bibliographically approved

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