search query: @supervisor Jalkanen, Heikki / total: 26
reference: 1 / 26
« previous | next »
Author: | Jaatinen, Akusti |
Title: | Applicability of the Phase Field Crystal Model in Predicting Phase Diagrams |
Publication type: | Master's thesis |
Publication year: | 2006 |
Pages: | 90+2 Language: eng |
Department/School: | Materiaalitekniikan osasto |
Main subject: | Metallurgia (Mak-37) |
Supervisor: | Jalkanen, Heikki |
Instructor: | |
OEVS: | Electronic archive copy is available via Aalto Thesis Database.
Instructions Reading digital theses in the closed network of the Aalto University Harald Herlin Learning CentreIn the closed network of Learning Centre you can read digital and digitized theses not available in the open network. The Learning Centre contact details and opening hours: https://learningcentre.aalto.fi/en/harald-herlin-learning-centre/ You can read theses on the Learning Centre customer computers, which are available on all floors.
Logging on to the customer computers
Opening a thesis
Reading the thesis
Printing the thesis
|
Location: | P1 Ark TKK 120 | Archive |
Keywords: | phase field phase field crystal density functional theory of freezing faasikenttä phase field crystal jähmettymisen tiheysfunktionaaliteoria |
Abstract (eng): | We have studied the applicability of the Phase Field Crystal (PFC) model Hamiltonian in predicting phase diagrams of binary alloys. The PFC model is a simplified version of the classical density functional theory of freezing. The results presented in this work show that if the interaction parameters of the simple PFC are fitted with microscopic direct correlation functions, the thermodynamic properties of a single component system are predicted wrong. After noting this, we present a new way to obtain the parameters for a one component system. When this procedure is used, the liquid coexistence density becomes fitted correctly, which is a significant improvement to the original fitting procedure. For metal alloys, we have derived a new solution model from the density-functional theory of classical systems, through which the long range interaction coefficients can be fitted to experimental data on mixing Gibbs free energy. However a fitting procedure for the shorter wavelength correlations of an alloy lies beyond the scope of this work. Nevertheless it seems clear that rather than trying to use the model for the calculation of phase diagrams, the experimentally known phase diagrams should be used to fit the correct interaction parameters. |
ED: | 2007-03-12 |
INSSI record number: 33231
+ add basket
« previous | next »
INSSI