Thermodynamic description and phase transformation of highly symmetrical monoatomic structures

Document Type



Doctor of Philosophy (PhD)



First Advisor's Name

Michael Sukop

First Advisor's Committee Title

Committee Chair

Second Advisor's Name

Jeffrey Joens

Third Advisor's Name

Stephen E. Haggerty

Fourth Advisor's Name

Bradford Clement

Date of Defense



Based on theoretical considerations an explanation for the temperature dependence of the thermal expansion and the bulk modulus is proposed. A new equation state is also derived. Additionally a physical explanation for the latent heat of fusion is presented. These theoretical predictions are tested against experiments on highly symmetrical monoatomic structures.

The volume is not an independent variable and must be broken down into its fundamental components when the relationships to the pressure and temperature are defined. Using zero pressure and temperature reference frame, the initial parameters, volume at zero pressure and temperature[VJ, bulk modulus at zero temperature[Ko], and volume coefficient of thermal expansion at zero pressure [a J are defined.

The new derived EoS is tested against the experiments on perovskite and epsilon iron. The Root-mean-square-deviations (RMSD) of the residuals of the molar volume, pressure, and temperature are in the range of the uncertainty of the experiments.

Separating the experiments into 200 K ranges, the new EoS was compared to the most widely used finite strain, interatomic potential, and empirical isothermal EoSs such as the Burch-Murnaghan, the Vinet, and the Roy-Roy respectively. Correlation coefficients, RMSD’s of the residuals, and Akaike Information Criteria were used for evaluating the fitting. Based on these fitting parameters, the new p-V-T EoS is superior in every temperature range relative to the investigated conventional isothermal EoS.

The new EoS for epsilon iron reproduces the preliminary-reference earth-model (PREM) densities at 6100-7400 K indicating that the presence of light elements might not be necessary to explain the Earth’s inner core densities.

It is suggested that the latent heat of fusion supplies the energy required for overcoming on the viscous drag resistance of the atoms. The calculated energies for melts formed from highly symmetrical packing arrangements correlate very well with experimentally determined latent heat values.

The optical investigation of carbonado-diamond is also part of the dissertation. The collected first complete infrared FTIR absorption spectra for carbonado-diamond confirm the interstellar origin for the most enigmatic diamonds known as carbonado.



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