Physics Commons^™

Generation Of Phase Transitions Boundaries Via Convolutional Neural Networks, Christopher Alexis Ibarra

Open Access Theses & Dissertations

Accurate mapping of phase transitions boundaries is crucial in accurately modeling the equation of state of materials. The phase transitions can be structural (solid-solid) driven by temperature or pressure or a phase change like melting which defines the solid-liquid melt line. There exist many computational methods for evaluating the phase diagram at a particular point in temperature (T) and pressure (P). Most of these methods involve evaluation of a single (P,T) point at a time. The present work partially automates the search for phase boundaries lines utilizing a machine learning method based on convolutional neural networks and an efficient search …

Magnetic Structures Of Sawtooth Olivines Mn2six 4 (X = S, Se) Determined Through Neutron Powder Diffraction, Melaku Sisay Tafere

Open Access Theses & Dissertations

In olivine chalcogenide Mn2SiX 4 (X = S, Se) compounds, the Mn lattice produces a sawtooth, which is of critical significance in magnetism due to the potential for manifesting at bands in the magnon spectrum, a crucial component in magnonics. The compounds Mn2SiS4 and Mn2SiSe4 in Mn2SiX 4 family undergo antiferromagnetic phase transitions at T â?? 85 K and â?? 66 K, respectively, as determined from the specific heat, Cp(T). The average and local crystal structuresare determined using synchrotron X-ray, neutron diffraction, and X-ray total scattering data followed by Rietveld and pair distribution function (PDF) analysis. It is found from …

Pressure-Induced Phase Transition And Electronic Structure Changes In Equiatomic Fev, Homero Reyes Pulido

Open Access Theses & Dissertations

Classical molecular dynamics methods can accurately describe a broad set of many-atomssystems. Although more economical, the results given by this framework lack the precision capable of density functional theory (DFT). Therefore, the structural stability of the B2 phase of a body-centered-cubic iron-vanadium (FeV) alloy using DFT on the electronic structure level is analyzed to verify and further explain classical results obtained by our group in this same alloy. Using Quantum Espresso and Phonopy for the computational simulations, the plotted band structure, electronic density of states (eDOS), phonon dispersions, charge density, and Fermi surfaces for various compressed unit cells are presented. …

Evolution Of The Magnetic Properties On Van Der Waals Layered Magnets Via Pressure And Proton Irradiation, Rubyann Olmos

Open Access Theses & Dissertations

Probing the magnetism in quasi two-dimensional materials has the potential in driving their properties towards future use in spin electronic based devices. Studying such layered magnets will enable the scientific community to uncover tunable exotic phases such as superconductivity, quantum paramagnetism, etc. This work examines the influence of two types of external perturbations, namely, the pressure and proton irradiation, on the magnetic properties of several compounds in the van der Waals crystal family.

Pressure has been found to induce structural and magnetic phase transitions in many of these materials. Using hydrostatic pressure as a disorderless approach to manipulate the interlayer …