Apr 6, 2020   5:38 a.m. Irena
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RNDr. Andrej Antušek, PhD.
Identification number: 4919
University e-mail: andrej.antusek [at] stuba.sk
Vedecký pracovník KS IIa. CSc.,PhD. - Advanced Technologies Research Institute (MTF)
External colleague - Institute of Materials (MTF)

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Basic information

Basic information about a final thesis

Type of thesis: Bachelor thesis
Thesis title:Phase diagram of titanium from first principles calculations
Written by (author): Bc. Radovan Bujdák
Department: Institute of Materials (MTF)
Thesis supervisor: RNDr. Andrej Antušek, PhD.
Opponent:doc. Ing. Roman Čička, PhD.
Final thesis progress:Final thesis was successfully defended.

Additional information

Additional information about the final thesis follows. Click on the language link to display the information in the desired language.

Language of final thesis:English

Slovak        English

Title of the thesis:Phase diagram of titanium from first principles calculations
Summary:The aim of this work was to study the phase transition curve between α and ω phases of titanium, and to predict the phase transition curve using first principles calculations based on density functional theory. In this work, we have analyzed the contribution of 0 K total energy, phonon Helmholtz free energy and thermal electronic contribution to the Gibbs free energy. we have developed semi-automated protocols to calculate all relevant thermodynamic quantities. We present preliminary results of titanium α-ω phase coexistence curve.
Key words:Phase diagram, Calculations from first principles , Density functional theory, Gibbs free energy, Helmholtz free energy

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