Engineering Commons^™

Low Energy Recoil Simulations In Mgo, Linbo3, And Litao3 Using Ab Initio Molecular Dynamics, Benjamin Aaron Petersen

Doctoral Dissertations

Ab initio molecular dynamics (AIMD) was utilized to test a series of materials, MgO, LiNbO₃ , and LiTaO₃ , to determine defect structures produced due to low energy recoil events . The kinetic energy required to displace an atom from its lattice site, the threshold displacement energy, was calculated for an array of directions in each material, based on symmetry and complexity of the structure. MgO having a simple rock salt structure provided a model material for demonstrating computational techniques used later on LiTaO₃ and LiNbO₃ . The minimum values for displacing an atom were at …

Computational Modeling Of Electrical And Phonon Properties Of Skutterudites And Two-Dimensional Transition Metal Dichalcogenides, Izaak Gene Williamson

Boise State University Theses and Dissertations

This dissertation documents the computational modeling of skutterudite and two-dimensional transition metal dichalcogenide (2D TMD) materials for energy and electronic applications by analyzing the effects of materials doping and heterostructure formation on structural, energetic, electrical, phonon, and thermal properties. These topics remain largely unexplored and can accelerate materials development by providing insight on structure-properties-performance relationships.

Skutterudites are commonly studied for thermoelectric applications because they are low-cost, easy to process, and offer good intrinsic transport properties. They also exist as large, open structures which can be altered through filler atoms or substitutional dopants. A density functional theory (DFT)-based investigation of dopant …

Dft Study On The Li Mobility In Li-Ion-Based Solid-State Electrolytes, Shafiqul Islam

MSU Graduate Theses

I have investigated the diffusion mechanisms of Li-ion in amorphous lithium phosphite (LiPO₃) with addition of sulphur. By applying the nudge elastic band (NEB) method in crystal LiPO₃ and Li₃PO₄, I confirmed the easing of diffusion pathways for Li ion in LiPO₃ which is consistent with the previous theoretical finding[1]. From the diffusion study in 0.5 Li₂O- 0.5 P₂O₅ and 0.4 Li₂SO₄ – 0.6 (Li₂O-P₂O₅) melts above 3000K performed with ab-initio molecular dynamics (AIMD), produces identical outcome as …