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Stable and metastable phases of Fe and Al and structural anomalies of Zn and Cd have been studied by epitaxial Bain path (EBP) and minimum path (MNP) first-principles procedures, based on finding equilibrium structures from minimizing the Gibbs free energy G with respect to structure at a given hydrostatic pressure p and temperature T . The main accomplishments are as follows. (1) This dissertation illustrates the effectiveness of the MNP procedure for finding stable and metastable phases of an element by studying four Bravais phases of Fe including body-centered tetragonal (bct), body-centered cubic (bcc), face-centered cubic (fcc) and rhombohedral (rh) phases. The determination of absolute stability using MNP is new; MNP finds all the elastic constants cjj of a given state and the eigenvalues of the elastic constants matrix, which determine the absolute stability of the state. / (2) We have extended our search for stable and metastable phases from zero temperature to finite temperature, which requires the calculations of the Debye temperature Od from cjj in the case of no symmetry. The Debye theory is modified by introducing a parameter B2 that gives the fraction of the full Debye zero-point energy possessed by the actual dispersive mode frequencies. The value of the lattice parameter of fcc Al at low temperatures,a(T) , is shown to be accurately determined by the modified Debye theory of lattice vibrations and first-principles total energy band calculations with the MNP procedure. (3) The existence of structural anomalies in hcp Zn and Cd has been shown from first-principles total-energy calculations using WIEN2k with the EBP procedure. / Evaluation of the pressure dependence of various elastic quantities which are much more sensitive to the anomaly shows that the anomalies in hcp Zn and hcp Cd exist over a considerable range of pressure; several abrupt changes in the electron distribution are thereby indicated in that pressure range. (4) Calculations on the zone-center transverse optical phonon frequencies Vto(p) of hcp Zn, which found oscillatory behavior of Vto(p) in the pressure range of the anomalies, support the conclusions made in (3) on the structural anomalies. Based on this dissertation research four papers have been published in refereed journals. / by Florin Apostol. / Thesis (Ph.D.)--Florida Atlantic University, 2008. / Includes bibliography. / Electronic reproduction. Boca Raton, Fla., 2008. Mode of access: World Wide Web.

A dissertation submitted to the Faculty of Science University of the Witwatersrand, in partial fulfilment of the requirements for the degree of master of science (MSc) School of physics, University of Witwatersrand, 2017. / Intensive study on structural, electronic and optical properties of bulk transition metal dichalcogenides and dipnictogenides (MX2; where M = V, Nb and X = S, Se, Te, P) was undertaken. A relative stability test was done to determine the most stable ground state configuration via calculation of total ground state energy and volume which was fitted to the third order Birch-Murnaghan equation of state to extract lattice parameters. Cohesive energies of the above mentioned MX2 compounds and their elemental solids were then computed from which formation energies were acquired based on their respective equations of reaction between reactants and product. Its significance was to aid in determining if a material is energetically stable. Elastic constants were predicted from which mechanical properties i.e bulk, Young’s and shear moduli and consequently Poisson’s ratio were resolved by feeding the stiffness matrix onto online elastic tensor analysis tool which facilitated verification of their mechanical stability based on the well-known Born stability conditions which varies from one crystal system to another, at a later stage phonon dispersion curves were plotted after performing phonon calculation based on phonopy code to verify if the materials of concern are dynamically stable. After a material had fulfilled all the above stability tests, its structural study was initiated using various functionals. Functional that described best the structural properties of each individual compound considered was then applied in exploring its electronic and optical properties whose motivation was to find out the most stable phase as well as gauge if these materials could be used in various fields that suits their mechanical and optical properties. Furthermore, from carefully calculated optical spectra, plasma frequencies were analyzed which indicated the possibility of applying a material in plasmonic related fields. In addition to above, other factors to be considered when selecting a given electrode material that are crucial for optoelectronics are good chemical and thermal stabilities, high transparency and excellent conductivity. / XL2018

Thesis (B.S.)--Massachusetts Institute of Technology, Dept. of Mechanical Engineering, 1979. / MICROFICHE COPY AVAILABLE IN ARCHIVES AND ENGINEERING. / Includes bibliographical references. / by Fred James Williams. / B.S.