Improved atomic-scale simulations of silicon

Improved atomic-scale simulations of silicon

Timonova, M.

Thijsse, B. (promotor)

Mechanical, Maritime and Materials Engineering

Department of Materials Science and Engineering, Structure and Change in Materials

2010-06-14

Although over the past years huge progress has been made in silicon research and silicon can be regarded as one of the best studied chemical elements, even more precise control and understanding of the material is needed as dimensions of electronic elements shrink towards the deep nanolevel. At this scale, experiments are not always sufficient or complete, and computer simulations at the atomic scale can be fruitfully employed to help understanding the behavior of silicon under various conditions. As a consequence, such simulations can become instrumental in exploring optimum pathways towards new developments in silicon technology. Because of its picometer, femtosecond, and millielectronvolt resolution, molecular dynamics (MD) is a powerful simulation technique for materials modeling, especially because nonequilibrium conditions are often critical in the study of materials under a broad range of conditions. In essence MD simulations can serve as an extremely sensitive and precise real-time microscope that can look inside materials. However, this is not as easy as the straightforward MD principles seem to suggest. There are four main concerns: (i) using a sufficiently flexible force model, (ii) determining the correct numerical values of the force components, (iii) verifying whether the simulated material then behaves as the real material, and (iv) accelerating the MD simulation technique to be able to study longer time scales. Only if sufficient progress has been made in these four areas MD simulations can be maximally exploited to study materials, and to generate new information on their behavior in enough cases of interest. This thesis describes the research work performed to contribute to these subject areas, with a special emphasis on silicon.

MD
MEAM
silicon
phase transitions

http://resolver.tudelft.nl/uuid:b890c160-b50c-4d72-b292-adf053a4dcda

9789461130129

Institutional Repository

doctoral thesis

(c) 2010 Timonova , M.