Article
Chemistry, Multidisciplinary
Qaisar Khushi Muhammad, Michael Scherer, Alexander Karl Opitz, Stefanie Taibl, Christin Boehme, Marcus Rohnke, Juergen Janek, Shuang Gao, Juergen Fleig, Till Froemling
Summary: This study investigates the influence of mechanically induced dislocations on the electrical conductivity and oxygen transport in YSZ. Distinctly aligned regions with abundant and deficient dislocations are generated using advanced mechanical deformation methods. Electrical characterization reveals highly conducting effects of dislocation-induced strain within the material. Targeted oxygen tracer diffusion experiments confirm the enrichment of oxygen incorporation within the dislocation bundles. Therefore, mechanically induced dislocations have the potential to serve as a design element for tuning bulk ionic transport in YSZ.
Article
Computer Science, Interdisciplinary Applications
Mildred S. Cano-Velazquez, Jose Bon, M. Llamazares, Santiago Camacho-Lopez, Guillermo Aguilar, Juan Hernandez-Cordero, Macarena Trujillo
Summary: This study explores the photothermal effects of transparent nanocrystalline yttria-stabilized zirconia (nc-YSZ) ceramics when irradiated with laser. Both experimental and computational models show that the temperatures achieved during laser irradiation are suitable for biomedical applications. The absorption coefficient of the nc-YSZ samples is identified as the most influential parameter.
COMPUTER METHODS AND PROGRAMS IN BIOMEDICINE
(2022)
Article
Materials Science, Ceramics
Shen J. Dillon, Yu-Feng Shen, Gregory S. Rohrer
Summary: By investigating the variation of grain boundary energy, the characteristics of grain boundaries in 8% yttria-stabilized zirconia were identified, with a focus on the impact of [100] orientation and [100] twist boundaries. The study results indicate that by manipulating the microstructure to increase the relative areas of [100] twist boundaries, the oxygen ion conductivity of the material can be enhanced.
JOURNAL OF THE AMERICAN CERAMIC SOCIETY
(2022)
Article
Materials Science, Ceramics
Ammar Eqbal, Tamoghna Chakrabarti
Summary: Flash Sintering has the potential to significantly reduce sintering time and temperature. However, the presence of hotspots and electrochemical effects lead to heterogeneity in densification and microstructure in flash-sintered samples. By adding ZnO dopant (0.75-3 mol%) during flash sintering of 3YSZ, the extent of electrochemical reaction can be varied. Increasing the dopant concentration results in a substantial increase in grain size. Adding 0.75 mol% ZnO dopant significantly improves densification and reduces the presence of cracks, while also increasing electrochemical blackening.
JOURNAL OF THE EUROPEAN CERAMIC SOCIETY
(2023)
Article
Materials Science, Ceramics
Lukas Theis, Frank Kern
Summary: Partially stabilized zirconia ceramics with different gadolinia content were prepared by co-milling, spray granulation, axial pressing, and pressureless sintering. The redistribution of stabilizers at high sintering temperatures was observed by XRD. Substituting gadolinia for yttria reduced the stabilizer content in the tetragonal phase and increased the tetragonality, transformability, and toughness of the materials, while decreasing the hardness. The cubic content increased with increasing gadolinia content, as predicted by thermodynamic considerations.
JOURNAL OF THE EUROPEAN CERAMIC SOCIETY
(2023)
Article
Materials Science, Multidisciplinary
Koji Matsui, Kazuto Nakamura, Mitsuhiro Saito, Akihide Kuwabara, Hidehiro Yoshida, Yuichi Ikuhara
Summary: In this study, the microstructure of 3 mol% Y2O3-stabilized tetragonal ZrO2 polycrystals (Y-TZP) during the early stage of low-temperature degradation (LTD) was analyzed using STEM-nanoprobe and EDS techniques. The effects of grain size and Y3+ concentration within the grains on the LTD behavior were investigated. The results showed that the decrease in Y3+ concentration within the grains accelerated the tetragonal-to-monoclinic phase transformation, while the grain size had minimal effect on the transformation rate.
Article
Chemistry, Physical
Guanyu Song, Huan Yang, Christopher Hogan Jr
Summary: Aerosol deposition (AD) is a coating process in which aerosol particles are impacted on a target substrate. This study compared the effects of cold impact (high translational kinetic energy, low thermal energy) and thermal impact (low translational kinetic energy, high thermal energy) on YSZ nanoparticles using molecular dynamics simulations. It was found that in cold impact, temperature gradients and plastic deformation occurred in the nanoparticles, while in thermal impact, the temperature remained uniform and plastic deformation was reduced.
APPLIED SURFACE SCIENCE
(2022)
Article
Materials Science, Multidisciplinary
M. Jedrusik, Ch. Turquat, P. Eymeoud, A. Merlen, M. Arab, G. Cempura, L. Cieniek, A. Kopia, Ch. Leroux
Summary: Thin films of LaFeO3 were grown on a flexible polycrystalline T-YSZ substrate using pulsed laser deposition. The structure and morphology of the films were characterized using various techniques. The films exhibited a nanostructured surface with flat ended and tip ended grains. Twins were observed in the LaFeO3 grains due to the curvature of the T-YSZ substrate. The films showed optical transitions at energies of 1.9 eV and 2.5 eV, corresponding to visible light absorption, and the average lifetime of charge carriers was determined to be 5 ns.
Article
Materials Science, Ceramics
Yigithan Tufan, Jongee Park, Abdullah Ozturk, Batur Ercan
Summary: In this study, YSZ/clay composites were produced to improve the osseointegration and low temperature degradation of YSZ implants. The addition of 4 wt% clay significantly enhanced bone cell proliferation, spreading, and functions. The composites have the potential to be used as an alternative material in dental applications.
JOURNAL OF THE EUROPEAN CERAMIC SOCIETY
(2022)
Article
Chemistry, Physical
Batuhan Bal, Aligul Buyukaksoy
Summary: The study focuses on using yttria doped bismuth oxide ceramics as electrolyte supports and applying zirconia coatings to prevent reduction upon contact with hydrogen. However, the reaction between Zr source and YDB substrate as well as the choice of polymerization extent play crucial roles in crack formation and film conductivity.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2021)
Article
Materials Science, Ceramics
Sung Il Park, Byung Chan Yang, Jihyun Kim, Jaeyoon Ko, Gyung-Min Choi, Jihwan An, Jungwan Cho
Summary: Yttria-stabilized zirconia (YSZ) doped with yttrium has been widely used in electronic and energy devices. In this study, we report the thermal conductivity of YSZ thin films with varying Y2O3 content deposited by plasma-enhanced atomic layer deposition (PEALD). The results show that the thermal conductivity decreases with increasing Y2O3 doping concentration, mainly due to increased phonon scattering by oxygen vacancies. Our PEALD YSZ films have higher thermal conductivities compared to previously reported films, possibly due to their relatively larger grain sizes.
JOURNAL OF THE AMERICAN CERAMIC SOCIETY
(2023)
Article
Materials Science, Multidisciplinary
J. L. Vazquez-Arce, H. Tiznado, R. Kirchheim
Summary: Electrochemical cells fabricated on a silicon wafer demonstrate stable currents and open circuit voltage. The existence of virtual electrodes and unreacted material contributes to the generation of steady currents through reactions with the electrodes and internal reactions within the electrolyte. The calculated time to reach a steady state is inversely proportional to the incubation time, the second power of electric field strength, and the diffusion coefficient of oxygen vacancies.
Article
Chemistry, Physical
Sudeshna Madhual, Krishnanjan Pramanik, P. Padma Kumar
Summary: A comprehensive molecular dynamics investigation was conducted on yttria stabilized zirconia. The study found that the lattice parameter increased with concentration, and the diffusivity of oxide ion showed an optimum value around 10 mol%. Additionally, it was discovered that oxygen migration occurred along specific channels, providing new insights into the oxygen migration mechanism.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Materials Science, Coatings & Films
Yujun Zhang, Gaoqi Wang, Tingting Kong, Shuo Yao, Junling Wu
Summary: This study aimed to improve the bonding strength between zirconia dentures and natural teeth by infiltrating synthesized fluorapatite glass-ceramics on the unsintered zirconia surface. Comprehensive evaluations of microstructure, phase characterization, surface morphology, mechanical properties, and bonding strength were conducted. The results showed that the infiltrated zirconia with fluorapatite glass-ceramics exhibited enhanced bonding strength and durability.
SURFACE & COATINGS TECHNOLOGY
(2023)
Article
Materials Science, Multidisciplinary
Nandang Mufti, Eprilia Trikusuma Sari, M. Tommy Hasan Abadi, Atika Sari Puspita Dewi, Markus Diantoro, Muhammad Safwan Aziz, Zulhadjri, Henry Setiyanto, Sunaryono, Poppy Puspitasari
Summary: This study investigated the use of solid electrolytes in photoelectrochemical technology to improve stability and efficiency of PEC cells. Activation of YSZ powder at different temperatures was found to be crucial for enhancing the performance of PEC devices.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2022)
Article
Chemistry, Multidisciplinary
Kendra S. Belthle, Ute N. Gries, Michael P. Mueller, Dennis Kemp, Abhinav Prakash, Marc-Andre Rose, Jacqueline M. Boergers, Bharat Jalan, Felix Gunkel, Roger A. De Souza
Summary: The properties and concentrations of native point defects in the perovskite oxide BaSnO3 were studied using a combination of experiments and simulations. The results provide insights into the material's characteristics and stability.
ADVANCED FUNCTIONAL MATERIALS
(2022)
Article
Chemistry, Physical
Hans F. Wardenga, Katharina N. S. Schuldt, Stephan Waldow, Roger A. De Souza, Andreas Klein
Summary: The study investigated the influence of different doping methods, concentrations, and surface orientations on the surface Fermi level positions, ionisation potentials, and work functions of CeO2. It was found that the ionisation potentials are significantly affected by doping and oxygen activity, while the work functions are largely unaffected. In terms of oxygen surface exchange coefficients, similar magnitudes were observed under different conditions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Elisabeth Robens, Robert Rauschen, Johannes Kaub, Jana P. Parras, Dennis Kemp, Colin L. Freeman, Roger A. De Souza
Summary: In this study, molecular dynamics simulations were used to calculate oxygen diffusion coefficients in CaTiO3 with different crystal structures, revealing higher activation enthalpy for oxygen diffusion in the orthorhombic structure compared to the cubic structure. The presence of acceptor-type cation defects was found to negatively impact oxygen diffusion, especially in low-symmetry structures. The results provide insights into experimental transport studies, trends for alkaline-earth perovskites, and highlight the advantages of using MD simulations for studying ion migration in distorted perovskite structures.
JOURNAL OF MATERIALS CHEMISTRY A
(2022)
Editorial Material
Chemistry, Physical
Stephen J. Skinner, Viola Birss, Jennifer Rupp, Roger A. De Souza
JOURNAL OF MATERIALS CHEMISTRY A
(2022)
Article
Chemistry, Multidisciplinary
Alexander F. Zurhelle, Wilhelm Stehling, Rainer Waser, Roger A. De Souza, Stephan Menzel
Summary: The study investigates the diffusion of oxygen atoms in platinum crystals and along its extended defects using molecular dynamics simulations. The research suggests that producing specific electrode microstructures with controlled densities and types of extended defects can enhance the performance of ReRAM devices and prevent device failure.
ADVANCED MATERIALS INTERFACES
(2022)
Article
Chemistry, Physical
Joe Kler, Roger A. De Souza
Summary: This study demonstrates an indirect method to probe the thermodynamics of water incorporation, using perovskite oxide samples subjected to H218O/H216O exchange annealing.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Materials Science, Multidisciplinary
Nadja Ahr, Manfred Martin
Summary: The possibility of resistive switching in perovskite-type oxides using the Hebb-Wagner polarization setup is investigated. Numerical simulations and experiments demonstrate that the Hebb-Wagner setup enables bulk resistive switching of perovskite-type oxides without the need for initially high voltages. The effect of other parameters on the switching behavior is also determined.
ADVANCED ENGINEERING MATERIALS
(2023)
Article
Engineering, Environmental
Luis Angel Castillo, Patricio J. Valades-Pelayo, Hugo J. Avila-Paredes, Juan J. Cabello, Argelia Balbuena
Summary: The distribution of light within photobioreactors is important for the photosynthetic activity of microalgae. This paper introduces a methodology for estimating the spectral radiative transport properties of microalgae cultures using measurements of incoming, transmitted, and dispersed energies. The methodology shows acceptable accuracy in estimating the spectral radiative transport properties of Chlorella vulgaris and has the potential for real-time analysis of light transport phenomena in photobioreactors.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Chemistry, Multidisciplinary
Joe Kler, Jacqueline M. Borgers, Roger A. De Souza
Summary: The effect of surface orientation on oxygen surface exchange coefficient and surface space-charge potential in single-crystal SrTiO3 is studied. The results show that surface orientation has a significant influence on these properties.
ADVANCED MATERIALS INTERFACES
(2023)
Article
Materials Science, Multidisciplinary
Sylvia Koerfer, Alexander Bonkowski, Joe Kler, Peter Hatton, Blas Pedro Uberuaga, Roger A. De Souza
Summary: In this study, cation diffusion in fluorite-structured CeO2 is investigated using classical molecular dynamics and metadynamics simulations. It is found that cation diffusion primarily occurs through cation divacancies, rather than isolated vacancies or cation vacancy-oxygen vacancy associates.
ADVANCED ENGINEERING MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Adrian L. Usler, Dennis Kemp, Alexander Bonkowski, Roger A. De Souza
Summary: Analysis of the mean squared displacement of species k as a function of simulation time allows the extraction of tracer diffusion coefficient from a molecular dynamics simulation. The statistical error in the diffusion coefficient is often underestimated. In this study, we examined the statistics of displacement curves generated by solid-state diffusion and derived a closed-form expression for the relative uncertainty in the diffusion coefficient.
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2023)
Article
Chemistry, Physical
Roger De Souza, George Harrington
Summary: The study of point defects in non-metallic crystals is important for various materials applications. Consistent definitions and terminology are necessary for progress in this field. This Comment clarifies the definitions of point defects, advocates for the correct use of relative charge in their description, and emphasizes their recognition as quasiparticles.
Article
Chemistry, Physical
Alexander Bonkowski, Caitlin Perkampus, Roger A. De Souza
Summary: By molecular dynamics simulations, we predict that substituting Ba with Ca yields a material, Ca0.5Sr0.5Co0.8Fe0.2O3-delta, that exhibits similarly high oxygen-vacancy diffusivity in its cubic form.
JOURNAL OF MATERIALS CHEMISTRY A
(2023)
Article
Chemistry, Multidisciplinary
Christiane Ader, Jakyu Chun, Han-Ill Yoo, Manfred Martin
Summary: The kinetic unmixing and decomposition of multinary oxides ABO(3) were investigated by treating it as a truly ternary system with defects in all three sublattices and electronic defects. The complete set of transport equations was derived and a numerical solution was obtained to investigate the time-dependence of kinetic unmixing. The results provide predictions for the lifetime of the oxide and the voltage threshold for kinetic decomposition.
ADVANCED FUNCTIONAL MATERIALS
(2023)
Article
Chemistry, Physical
Dennis Kemp, Albert Tarancon, Roger A. De Souza
Summary: In this study, we used MD and MMC simulations to determine the oxide-ion mobility in Ce1-yGdyO2-y/2 materials and proposed an analytical model to interpret the results. The findings suggest that higher oxide-ion conductivity can be achieved through non-equilibrium deposition and nanoscale-thick samples.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
