Mechanics of Materials Commons^™

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 …