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Item Computational Shape Design Optimization of Femoral Implants: Towards Efficient Forging ManufacturingAutores: Tuninetti, Víctor; Fuentes, Geovanni; Oñate, Ángelo; Narayan, Sunny; Celentano, Diego; García Herrera, Claudio; Menacer, Brahim; Pincheira, Gonzalo; Garrido, César; Valle, RodrigoTotal hip replacement is one of the most successful orthopedic operations in modern times. Osteolysis of the femur bone results in implant loosening and failure due to improper loading. To reduce induced stress, enhance load transfer, and minimize stress, the use of Ti-6Al-4V alloy in bone implants was investigated. The objective of this study was to perform a three-dimensional finite element analysis (FEA) of the femoral stem to optimize its shape and analyze the developed deformations and stresses under operational loads. In addition, the challenges associated with the manufacturing optimization of the femoral stem using large strain-based finite element modeling were addressed. The numerical findings showed that the optimized femoral stem using Ti-6Al-4V alloy under the normal daily activities of a person presented a strains distribution that promote uniform load transfer from the proximal to the distal area, and provided a mass reduction of 26%. The stress distribution was found to range from 700 to 0.2 MPa in the critical neck area of the implant. The developed computational tool allows for improved customized designs that lower the risk of prosthesis loss due to stress shielding.Item Tuning the Electronic Bandgap of Penta-Graphene from Insulator to Metal Through Functionalization: A First-Principles CalculationAutores: Morales Ferreiro, Jorge O.; Silva Oelker, Gerardo; Kumar, Chandra; Zambra Sazo, Carlos Enrique; Liu, Zeyu; Díaz Droguett, Donovan E.; Celentano, DiegoWe performed first-principles density functional theory (DFT) calculations to numerically investigate the electronic band structures of penta-graphene (PG), a novel two-dimensional carbon material with a pentagonal lattice structure, and its chemically functionalized forms. Specifically, we studied hydrogenated PG (h-PG), fluorinated PG (f-PG), and chlorinated PG (Cl-PG). We used the generalized gradient approximation (GGA) and the hybrid Heyd-Scuseria-Ernzerhof (HSE06) exchange-correlation functional in the DFT-based software VASP to capture electronic properties accurately. Our results indicate that hydrogenation and fluorination increased the indirect bandgap of PG from 3.05 eV to 4.97 eV and 4.81 eV, respectively, thereby effectively transforming PG from a semiconductor to an insulator. In contrast, we found that chlorination closed the bandgap, thus indicating the metallic behavior of Cl-PG. These results highlight the feasibility of tuning the electronic properties of PG through functionalization, offering insight into designing new materials for nanoelectronic applications.Item Phonon Dominated Thermal Transport in Metallic Niobium Diselenide from First Principles CalculationsAutores: Contreras, René; Celentano, Diego; Luo, Tengfei; Liu, Zeyu; Morales-Ferreiro, J. O.Niobium diselenide (NbSe2) is a layered transition metal dichalcogenide material which possesses unique electrical and superconducting properties for future nanodevices. While the superconducting, electrical, and bulk thermal transport properties of NbSe2 have been widely studied, the in-plane thermal transport property of NbSe2, which is important for potential thermoelectric applications, has not been thoroughly investigated. In this report, we study the lattice in-plane thermal transport of 2D NbSe2 by solving the phonon Boltzmann transport equation with the help of the first principles calculation. The thermal conductivity obtained at room temperature is 12.3 W/mK. A detailed analysis shows that the transverse acoustic phonon dominates the lattice thermal transport, and an anomalously small portion of electron contribution to the total thermal conductivity is observed for this metallic phase. The results agree well with experimental measurements and provide detailed mode-by-mode thermal conductivity contribution from different phonon modes. This study can provide useful information for integrating NbSe2 in nanodevices where both electrical and thermal properties are critical, showing great potential for integrating monolayer NbSe2 to thermoelectric devices.
