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Evaluating Monte Carlo Simulations for Crystal Growth
KTH, School of Electrical Engineering and Computer Science (EECS).
2019 (English)Independent thesis Advanced level (degree of Master (Two Years)), 20 credits / 30 HE creditsStudent thesis
Abstract [en]

The current report is the result of studying the feasibility of the development of a Monte Carlo Simulator for design and prediction of crystal growth in laboratories through evaluating different relevant Monte Carlo techniques and comparison of their results with each other, with other available techniques, and with respect to the high-quality results necessary to fulfill the purpose of this project. The project is defined by the Functional Nano-Materials Group at Catalonia Institute for Energy Research (IREC) in Barcelona and had practical expectations to investigate how much Monte Carlo simulators could be used as a real assistant to the Material Scientists to adjust the experimental parameters such as concentrations, temperature, etc. in the design of experiments. The ultimate goal is to design the experiments and extract their quantitative parameters by means of economical computer simulations instead of expensive, difficult and time-consuming lab experiments in order to achieve the favorable materials as soon as possible with less cost and a smaller number of experiments. The favorable materials are advanced complex materials; such as crystals developed by the overgrowth mechanism with the maximum number of pores in order to maximize surface interactions. The goal is to gain enhanced macroscopic catalytic performances in energy field devices such as car exhaust filters, photovoltaic cells, and thermoelectric devices. These practical goals create a significant difference in the expectation, evaluation and conclusion of the project. At this project, the feasibility of making accurate simulators, that can replace the trial and error in the laboratory to design and optimize the experiments, is studied, different Monte Carlo methods are evaluated and compared, then several algorithms of the selected most relevant method i.e. Kinetic Monte Carlo algorithms are investigated and compared with respect to the efficiency, and their state of the art simulation results are compared with the requirements of this project, and the conclusions are discussed and presented.

Place, publisher, year, edition, pages
2019. , p. 36
Series
TRITA-EECS-EX ; 2019:690
Keywords [en]
Monte Carlo, Simulation, Crystal, Statistical, Quantum, Diffusion, Adsorption, Adatom, Kinetic, Molecular, Dynamics, Random, Stochastic, N-Fold Way, Stochastic Simulation Algorithm
National Category
Electrical Engineering, Electronic Engineering, Information Engineering Computer and Information Sciences
Identifiers
URN: urn:nbn:se:kth:diva-268765OAI: oai:DiVA.org:kth-268765DiVA, id: diva2:1395050
External cooperation
Institut de Recerca en Energiade Catalunya
Subject / course
Computer Communication
Available from: 2020-02-20 Created: 2020-02-20 Last updated: 2020-02-20Bibliographically approved

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CiteExportLink to record
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