Browsing by Subject "zirconia"
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Item Atomistic and finite element modeling of zirconia for thermal barrier coating applications(2014) Zhang, Yi; Zhang, Jing; El-Mounayri, Hazim; Tovar, Andrés; Anwar, SohelZirconia (ZrO2) is an important ceramic material with a broad range of applications. Due to its high melting temperature, low thermal conductivity, and high-temperature stability, zirconia based ceramics have been widely used for thermal barrier coatings (TBCs). When TBC is exposed to thermal cycling during real applications, the TBC may fail due to several mechanisms: (1) phase transformation into yttrium-rich and yttrium-depleted regions, When the yttrium-rich region produces pure zirconia domains that transform between monoclinic and tetragonal phases upon thermal cycling; and (2) cracking of the coating due to stress induced by erosion. The mechanism of erosion involves gross plastic damage within the TBC, often leading to ceramic loss and/or cracks down to the bond coat. The damage mechanisms are related to service parameters, including TBC material properties, temperature, velocity, particle size, and impact angle. The goal of this thesis is to understand the structural and mechanical properties of the thermal barrier coating material, thus increasing the service lifetime of gas turbine engines. To this end, it is critical to study the fundamental properties and potential failure mechanisms of zirconia. This thesis is focused on investigating the structural and mechanical properties of zirconia. There are mainly two parts studied in this paper, (1) ab initio calculations of thermodynamic properties of both monoclinic and tetragonal phase zirconia, and monoclinic-to-tetragonal phase transformation, and (2) image-based finite element simulation of the indentation process of yttria-stabilized zirconia. In the first part of this study, the structural properties, including lattice parameter, band structure, density of state, as well as elastic constants for both monoclinic and tetragonal zirconia have been computed. The pressure-dependent phase transition between tetragonal (t-ZrO2) and cubic zirconia (c-ZrO2) has been calculated using the density function theory (DFT) method. Phase transformation is defined by the band structure and tetragonal distortion changes. The results predict a transition from a monoclinic structure to a fluorite-type cubic structure at the pressure of 37 GPa. Thermodynamic property calculations of monoclinic zirconia (m-ZrO2) were also carried out. Temperature-dependent heat capacity, entropy, free energy, Debye temperature of monoclinic zirconia, from 0 to 1000 K, were computed, and they compared well with those reported in the literature. Moreover, the atomistic simulations correctly predicted the phase transitions of m-ZrO2 under compressive pressures ranging from 0 to 70 GPa. The phase transition pressures of monoclinic to orthorhombic I (3 GPa), orthorhombic I to orthorhombic II (8 GPa), orthorhombic II to tetragonal (37 GPa), and stable tetragonal phases (37-60 GPa) are in excellent agreement with experimental data. In the second part of this study, the mechanical response of yttria-stabilized zirconia under Rockwell superficial indentation was studied. The microstructure image based finite element method was used to validate the model using a composite cermet material. Then, the finite element model of Rockwell indentation of yttria-stabilized zirconia was developed, and the result was compared with experimental hardness data.Item Effect of full-contour Y-TZP zirconia surface roughness on wear of glass-based ceramics(2011) Luangruangrong, Palika, 1983-; Bottino, Marco C.; Hara, Anderson T.; Cochran, Michael A.; Cho, Sopanis D.; Cook, N. BlaineThe use of yttria-stabilized tetragonal zirconia polycrystal (Y-TZP), normally employed as a framework for all-ceramic restorations, has now started to be used without any veneering ceramics in patients with parafunctional activities. The aims of this study were to evaluate the influence of Y-TZP surface roughness on the wear behavior (volume/height loss) against glass-based ceramics (i.e., IPS Empress CAD and IPS e.max CAD, Ivoclar-Vivadent). Thirty-two Y-TZP full-contour zirconia (Ardent®) sliders (ϕ=2 mm, 1.5 mm in height) were milled in a CAD/CAM unit and sintered according to the manufacturer instructions. Sliders were embedded in brass holders using acrylic resin and then randomly allocated into 2 groups according to the surface treatment (n=16): G1-as-machined and G2-glazed (Diazir®). Empress and e.max antagonists were cut into tabs (13×13×2 mm) wet-finished and also embedded in brass holders. Two-body pin-on-disc wear testing was performed at 1.2 Hz for 25,000 cycles under a 3-kg load. Non-contact profilometry was used to measure antagonist height (μm) and volume loss (mm3). Qualitative data of the testing surfaces and wear tracks were obtained using SEM. Statistics were performed using one- and two-way ANOVAs (α=0.05). The results indicated that G1 yielded significantly higher mean roughness values (Ra=0.83 μm, Rq=1.09 μm) than G2 (Ra=0.53 μm, Rq=0.78 μm). Regarding antagonist loss, G1 caused significantly less antagonist mean height and volume loss (68.4 μm, 7.6 mm3) for Empress than G2 (84.9 μm, 9.9 mm3) while no significant differences were found for e.max. Moreover, Empress significantly showed lower mean height and volume loss than e.max (p<0.0001). SEM data revealed morphological differences on wear characteristics between the two ceramics against Y-TZP. Within the limitations of this study, e.max wear was not affected by Y-TZP surface roughness. However, Empress wear was greater when opposing glazed Y-TZP. Overall, based on our findings, surface glazing on full-contour Y-TZP did not minimize glass-ceramic antagonist wear when compared with as-machined group.Item Effect of HA-coating and HF etching on experemental zirconia implant evaluation using in vivo rabbit model(2010) Huang, Sung-En; Chu, Tien-Min Gabriel; John, Vanchit (Vanchit Kurien), 1965-; Kowolik, Michael J.; Zunt, Susan L., 1951-; Blanchard, Steven B.The objective of this study was to evaluate the in vivo performance of the hydroxyapatite (HA) coating and hydrofluoric acid (HF) etching zirconia (ZrO) implants and to compare the result with titanium (Ti) implants treated in a similar manner. A total of four different implant types were tested in this study. Threaded zirconia implants with HA coating (Test 1) and zirconia implants with HF-treated surfaces (Test 2) were used to compare to the same size of titanium implants treated in identical fashion (control 1 and control 2). All implants measured about 3.5 mm at the thread diameter and 7.0 mm in total length. Each rabbit received two zirconia and two titanium implants treated in the same manner (either HA-coated or HF-etched). The samples were implanted into the rabbit tibias and retrieved at 6 weeks. Upon retrieval, 24 specimens (6 samples for each group) were fixed and dehydrated. The samples were then embedded undecalcified in PMMA for histomorphometry to quantify the bone-to-implant contact (BIC). Another 24 samples were kept in 0.9% saline and were evaluated using removal torque (RT) analysis to assess the strength of the implant-to-bone interface. The histomorphometric examination demonstrated direct bone-to-implant contact for all four groups. HA particle separation from the implants surface was seen in a majority of the HA-coated samples. No signs of inflammation or foreign body reaction were found during examination. Due to the HA particle smear contamination in the ZrO-HA group, no data was collected in this group. The mean BIC at the first three threads of the Ti-HA, Ti-HF and ZrO-HF were 57.78±18.22%, 46.41±14.55% and 47.41±14.05%, respectively. No statistically significant difference was found pair-wise among these three groups. When comparing the BIC data with the machined-surface implants, a statistically significant difference was found between the Ti-HA versus Ti implant group and the Ti-HF versus Ti implant group. The mean bone area (BA) at the first three threads for Ti-HA, Ti-HF and ZrO-HF showed statistically significant difference (p<0.05) between the ZrO-HF and Ti-HA groups, favoring the ZrO-HF group. The value of the peak removal force could only be collected from the Ti-HA group during the removal torque test. The mean RT value for the Ti-HA group was 24.39±2.58 Ncm. When comparing the RT result with our pilot study using machined-surface implants, the Ti-HA group showed statistically significant (p<0.05) higher values than the machined-surface Ti implants. The result of this study proves the in vivo biocompatibility of all four implant types tested. In the three measurable implant groups, the histomorphologic analysis showed comparable osseointegration properties in this animal model.Item Effects of shade and thickness on the translucency parameter of anatomic-contour zirconia, transmitted light intensity, and degree of conversion of the resin cement(Elsevier, 2023-01) Supornpun, Noppamath; Oster, Molly; Phasuk, Kamolphob; Chu, Tien-Min G.; Biomedical Sciences and Comprehensive Care, School of DentistryStatement of problem Anatomic-contour zirconia prostheses are usually cemented with resin cement. However, information regarding the effects of the zirconia shade and thicknesses on the translucency of the prosthesis, the intensity of the transmitted light beneath the prosthesis, and the subsequent degree of conversion in the resin cement is sparse. Purpose The purpose of this in vitro study was to investigate the translucency parameter in 3 anatomic-contour zirconia specimens of 2 shades at 5 different thicknesses and to investigate the transmitted light intensity and degree of conversion of the resin cement beneath the ceramic specimens by using a traditional zirconia and a lithium disilicate glass ceramic as controls. Material and methods Ceramic specimens from 1 anatomic-contour zirconia in a generic shade (CAP FZ) and 2 anatomic-contour zirconias in A2 shade (Zirlux and Luxisse) were used. Lithium disilicate in HT A2 shade (IPS e.max CAD) and traditional zirconia in a generic shade (CAP QZ) were used as controls. A total of 125 ceramic specimens (n=25) were fabricated to a final specimen dimension of 12×12 mm and in thicknesses of 1.0, 1.25, 1.5, 1.75, and 2.0 mm according to the manufacturers’ recommendations. The CIELab color space for all specimens placed against a white and black ground was measured with a spectrophotometer (CM-2600D), and the translucency parameters were calculated for the materials at various thicknesses. A light-polymerizing unit (DEMI LED) was used to polymerize the resin cement (Variolink II) placed beneath the ceramic specimens. Transmitted light intensity from the polymerization unit beneath the ceramic specimens was measured by using a spectrophotometer (MARC Resin Calibrator), and the transmittance of each specimen was calculated. The coefficient of absorption of each material was calculated from the regression analysis between the natural log of transmittance and specimen thickness. The degree of conversion of resin cement was measured by using a Fourier transformation infrared (FTIR) spectrophotometer. The results were analyzed by using 2-way ANOVA (α=.05). The relationship between the transmittance and the translucency parameter was evaluated by plotting the transmittance against the translucency parameter value of each specimen. Results The translucency parameter decreased with increasing thickness in all 5 material groups. All anatomic-contour zirconia had lower translucency parameters than e-max CAD (P<.001). The same results were found for the intensity of the transmitted light (P<.001). Both A2 shade anatomic-contour zirconia (Zirlux and Luxisse) showed significantly lower light transmittance than a generic shade anatomic-contour zirconia (CAP FZ) (P<.001). The coefficients of absorption were found to range from 0.63 to 1.72 mm-1, and reflectance from 0.10 to 0.25. The results from the degree of conversion of resin cement after polymerization through 1 to 2 mm of specimens showed a significantly higher degree of conversion in the e.max group than in all other groups (P<.001). The correlation between translucency parameter and the intensity of the transmitted light suggested that the relationship was shade dependent. Conclusions The translucency parameter and the transmitted light intensity of ceramic material were influenced by the type of ceramic and the shade and thickness of the ceramic. The combined effects of layer thickness and the intensity of the transmitted light in the A2 shade anatomic-contour zirconia (Zirlux and Luxisse) resulted in a lower degree of conversion in resin cement than in a generic shade anatomic-contour zirconia (CAP FZ) at layer thicknesses of 1.75 and 2 mm.Item First principles study of structural and thermodynamic properties of zirconia(2014) Zhang, Yi; Zhang, JingDue to their high melting temperature and low thermal conductivity, zirconia (ZrO2) based ceramics have been widely used for thermal barrier coating materials. This study investigates zirconia's properties using the first principles calculations. Structural properties, including band structure, density of state, lattice parameter, as well as elastic constants for both monoclinic and tetragonal zirconia were computed. Pressure based phase transition of tetragonal zirconia (t-ZrO2) was also calculated, based on tetragonal distortion and band structure under compressive pressures. The results predicted a transition from monoclinic structure to a fluorite-type cubic structure at the pressure of 37 GPa. Moreover, monoclinic zirconia (m-ZrO2) thermodynamic property calculations were carried out. Temperature-dependent heat capacity, entropy, free energy, and the Debye temperature of monoclinic zirconia, from 0 to 1000 K, were computed and compared well with those reported in literature.Item PHASE TRANSITION AND THERMODYNAMIC PROPERTIES STUDY OF ZIRCONIA USING FIRST PRINCIPLES METHOD(Office of the Vice Chancellor for Research, 2014-04-11) Zhang, Yi; Zhang, JingZirconium dioxide (ZrO2) ceramics are of highly scientific and industrial interest. Since zirconia performs high melting temperature and small thermal conductivity, this material is well developed and commonly used for thermal barrier coating material in industry. This study investigates zirconium dioxide properties based on first principles calculation. Structural properties, including band structure, density of state, lattice parameter, as well as elastic constant for both monoclinic and tetragonal zirconia were computed. Pressure based phase transition of tetragonal zirconia (t-ZrO2) was calculated using DFT method CASTEP code. This work is based on band structure and tetragonal distortion change under compression pressure. The results predict a transition from monoclinic structure to a fluorite-type cubic structure at pressure of 37 GPa. Monoclinic phased zirconia (m-ZrO2) thermodynamic property calculations were also carried out using the Vienna ab initio Simulation Package VASP coupled with PHONOPY. The temperature dependence of specific heat capacity, entropy, free energy, Debye temperature of monoclinic zirconia, from 0 to 1000K, were computed and compared well with those reported from other relevant work.