<p>The present work describes the use of atomistic computer simulations in the area of Condensed Matter Physics, and specifically its application to the study of two problems: the dynamics of the melting phase transition and the properties of materials at extreme high pressures and temperatures, problems which defy experimental measurements and purely analytical calculations.</p><p>Both classical Molecular Dynamics (using semi–empirical interaction potentials) and first–principles (<em>ab initio</em>) Molecular Dynamics techniques has been applied in this study to the calculation of melting curves in a wide range of pressures for elements such as Xe and H<sub>2</sub>, the study of the elastic constants of Fe at the conditions of the Earth’s inner core, and the characterization of diffusion and defects formation in a generic Lennard–Jones crystal at the limit of superheating, including the role they play in the triggering of the melting process itself.</p>
| Identifer | oai:union.ndltd.org:UPSALLA/oai:DiVA.org:kth-4826 |
| Date | January 2008 |
| Creators | Davis Irarrazabal, Sergio Michael |
| Publisher | KTH, Materials Science and Engineering, Stockholm : Materialvetenskap |
| Source Sets | DiVA Archive at Upsalla University |
| Language | English |
| Detected Language | English |
| Type | Licentiate thesis, comprehensive summary, text |
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