☆ 4.6 Article

Atomistic insight into the defect-induced tunable plasticity and electronic properties of tetragonal zirconia

MATERIALS TODAY COMMUNICATIONS (2023)

Related references

Note: Only part of the references are listed.

Article Chemistry, Physical

Electronic circular dichroism from real-time propagation in state space

M. Monti et al.

Summary: In this paper, the authors propose a method for computing the electronic circular dichroism (ECD) spectra of chiral molecules using real-time propagation of the time-dependent Schrodinger equation (TDSE). By coupling TDSE with a given treatment of the electronic structure of the target, the time-dependent induced magnetic moment is used to compute the ECD spectrum from an explicit electric perturbation. The results show that the time-domain ECD spectra accurately reproduce the frequency-domain ones obtained from linear-response theory and agree quantitatively with available experimental data.

JOURNAL OF CHEMICAL PHYSICS (2023)

Add to Collection

Article Materials Science, Multidisciplinary

Formation mechanism of hierarchical twins in the CoCrNi medium entropy alloy

Dongpeng Hua et al.

Summary: In this study, the atomistic formation mechanism of the three-dimensional hierarchical twins in CoCrNi was investigated using molecular dynamics simulations. The effects of strain rate and deformation temperature were found to be important factors. Chemical inhomogeneity in CoCrNi can reduce the necessary kink height for conjugate twins, promoting the formation of twin networks. At room temperature, plastic deformation is dominated by primary twins and conjugate slips at a relatively lower strain rate. Higher strain rates activate hierarchical twins. At cryogenic temperatures, hierarchical twins are promoted within a large range of strain rates. The study provides insights into the twinning behavior and offers guidance for designing alloys with excellent mechanical performance by tuning microstructures.

JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY (2023)

Add to Collection

Article Engineering, Electrical & Electronic

Crystal and Electronic Structure of Oxygen Vacancy Stabilized Rhombohedral Hafnium Oxide

Nico Kaiser et al.

Summary: In this study, we reveal the rhombohedral nature of reduced hafnium oxide and its conducting properties. By using X-ray diffraction analysis and density functional theory (DFT) simulation, we demonstrate that with increasing oxygen vacancy concentration, the material undergoes a structural transformation from monoclinic to a pseudocubic polar rhombohedral structure. Furthermore, the electronic structure of the rhombohedral hafnium oxide corresponds well with the DFT-based prediction of a conducting defect band. These findings are crucial for understanding the mechanism of resistive switching in hafnium-oxide-based OxRAM.

ACS APPLIED ELECTRONIC MATERIALS (2023)

Add to Collection

Article Chemistry, Physical

Dependence of the ZrO2 growth on the crystal orientation: growth simulations and magnetron sputtering

Jiri Houska et al.

Summary: The growth of crystalline ZrO2 is influenced by the energy of arriving atoms, with higher energy Zr atoms being more effective in promoting the growth of (001) orientation. Experimental results show that substrate bias voltage, ion concentration, and synchronization of pulsed bias voltage with heavy Zr+ ion arrival all play a role in the preference for certain orientations, which is important for technological applications.

APPLIED SURFACE SCIENCE (2022)

Add to Collection

Article Energy & Fuels

Synthesis and Application of a Self-Standing Zirconia-Based Carbon Nanofiber in a Supercapacitor

Hamide Aydin et al.

Summary: Electrospun metal oxide-embedded carbon nanofibers have unique properties and excellent electrochemical performance for energy storage applications. In this study, a novel zirconia-based carbon nanofiber was successfully fabricated and applied as the electroactive material in a supercapacitor, demonstrating high specific capacitance and cycling stability.

ENERGY & FUELS (2022)

Add to Collection

Article Chemistry, Physical

Zirconia-based materials in alternative energy devices-A strategy for improving material properties by optimizing the characteristics of initial powders

Leonid Akhkozov et al.

Summary: This work demonstrates the application of zirconia-based nanopowders as a multifunctional material for manufacturing devices that convert natural energy sources into electricity. The characteristics of the nanopowders, such as particle size, specific surface area, and type of surface centers, were found to play a crucial role in the functional properties of the devices. Optimal synthesis conditions were identified for producing nanopowders with the necessary characteristics for various alternative energy devices.

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2022)

Add to Collection

Article Chemistry, Physical

Insight on the structural changes of Glass-Ceramics during nanoindentation derived from Reactive Force-Field-Based molecular dynamic simulations

Shuohua Zhang et al.

Summary: A new nanoindentation algorithm was developed to study the structural evolution in glass-ceramics, revealing the changes in point defects between different crystalline phases and the impact of irreversible supersaturated bonds in GCP on defect healing. This study provides insight into the behaviors of two-phase heterogeneous materials at the nanoscale.

APPLIED SURFACE SCIENCE (2022)

Add to Collection

Article Engineering, Mechanical

Design and characterization of metallic glass/graphene multilayer with excellent nanowear properties

Qing Zhou et al.

Summary: The combination of metallic glass and graphene in a multilayer film improves its mechanical properties and wear resistance, making it suitable for miniature systems and tools.

FRICTION (2022)

Add to Collection

Article Nanoscience & Nanotechnology

Temperature-Shift-Induced Mechanical Property Evolution of Lithium-Ion Battery Separator Using Cyclic Nanoindentation

Shenghui Wang et al.

Summary: The evolution of mechanical properties of separators affected by temperature shifts was experimentally verified in this study. The temperature-dependent weakening of elastic modulus and hardness of separators was observed. The variation trends of elastic modulus, hardness, and hysteresis response of the separators were investigated through nanoindentation tests. X-ray diffraction and energy-dispersive X-ray spectroscopy were used to analyze the temperature-induced residual stress and elemental distribution. The obtained evolution law of temperature shift-induced mechanical properties of separators could facilitate the optimal design of separators and enhance the safety performance of lithium-ion batteries.

ACS APPLIED MATERIALS & INTERFACES (2022)

Add to Collection

Review Energy & Fuels

A review on synergy of transition metal oxide nanostructured materials: Effective and coherent choice for supercapacitor electrodes

Lichchhavi et al.

Summary: High efficient renewable energy storage systems have gained significant attention due to the excessive consumption of non-renewable energy sources and increasing energy demand. This review focuses on the synergistic effect of composite transition metal oxides nanostructure in the next-generation supercapacitors. By providing information on nanohybrid and redox active material transition metal oxides, this review offers a better understanding of supercapacitors and nano-hybrid materials to readers.

JOURNAL OF ENERGY STORAGE (2022)

Add to Collection

Review Chemistry, Multidisciplinary

Zirconia-based nanomaterials: recent developments in synthesis and applications

Nisha Kumari et al.

Summary: The review systematically focuses on different synthesis approaches of zirconia nanomaterials and their impact on the structure, size, shape, and morphology of these nanomaterials. The chemical synthesis methods include hydrothermal, solvothermal, sol-gel, microwave, solution combustion, and co-precipitation, while the greener approach employs bacteria, fungus, and plant parts for the preparation of zirconia nanoparticles.

NANOSCALE ADVANCES (2022)

Add to Collection

Review Chemistry, Multidisciplinary

Review on synthesis, properties and multifarious therapeutic applications of nanostructured zirconia in dentistry

Ranjeet A. Bapat et al.

Summary: Nano zirconia has shown exceptional developments in the field of dentistry due to its superior mechanical and biological properties. It has been widely used in various dental applications due to its improved strength, biocompatibility, and resistance to corrosion. This review discusses the recent literature on the synthesis, properties, applications, and toxicity of ZrNp in dentistry.

RSC ADVANCES (2022)

Add to Collection

Review Computer Science, Interdisciplinary Applications

Classical molecular dynamics simulations of the deformation of metals under uniaxial monotonic loading: A review

A. Kedharnath et al.

Summary: Nanoscale features in materials play a significant role in their macroscopic properties, with classical molecular dynamics simulations being an effective tool to study the mechanical behavior of metal crystals with defects such as grain boundaries, voids, and cracks. These simulations showed that stacking fault energy controls dislocation and twin nucleation, while different types of defects emit dislocations depending on the material's SFE.

COMPUTERS & STRUCTURES (2021)

Add to Collection

Article Chemistry, Physical

Nanoindentation of single-crystal and polycrystalline yttria-stabilized zirconia: A comparative study by experiments and molecular dynamics simulations

Jianli Zhou et al.

Summary: The mechanical properties and deformation behaviors of single-crystal and polycrystalline yttria-stabilized zirconia (YSZ) were studied using nanoindentation experiments and molecular dynamics (MD) simulations. Differences in Young's moduli and deformation mechanisms between the two types of YSZ were observed, with single-crystal YSZ exhibiting a larger modulus and different deformation mechanism compared to polycrystalline YSZ. The mechanical properties of YSZ were found to be independent of temperature but significantly affected by the number of YSZ grains, with both Young's modulus and hardness of polycrystalline YSZ decreasing as the number of grains increased.

JOURNAL OF ALLOYS AND COMPOUNDS (2021)

Add to Collection

Review Chemistry, Physical

A review on the recent developments in zirconium and carbon-based catalysts for photoelectrochemical water-splitting

Maryum Ali et al.

Summary: In recent years, there has been significant interest in developing clean and renewable alternative energy resources, with hydrogen being considered a sustainable, clean, and energy-rich fuel. Photoelectrochemical water-splitting is seen as a promising technology for hydrogen production, with research focusing on efficient catalysts to lower energy requirements and make the process commercially viable. By utilizing Zr and C based catalyst materials, researchers aim to make further progress in the future for practical PEC water-splitting applications.

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2021)

Add to Collection

Article Chemistry, Multidisciplinary

Band Structure Engineering and Optical Properties of Pristine and Doped Monoclinic Zirconia (m-ZrO2): Density Functional Theory Theoretical Prospective

El-Sayed R. Khattab et al.

Summary: This study investigated the effects of Nb and W doping on the electronic and optical properties of ZrO2 using first-principles calculations. The results showed band gap tightening, extension of optical absorption range, and conduction band mainly composed of Nb 4d and W 5d, suggesting these systems could be promising candidates for PEC applications.

ACS OMEGA (2021)

Add to Collection

Review Nanoscience & Nanotechnology

Recent advances in transition metal oxides with different dimensions as electrodes for high-performance supercapacitors

Yongpeng Ma et al.

Summary: This study summarizes recent advances in transition metal oxides as electrodes for high-performance supercapacitors in different dimensions, highlighting the importance of the relationship between structure and property in designing and synthesizing high-performance transition metal oxide-based supercapacitor electrodes.

ADVANCED COMPOSITES AND HYBRID MATERIALS (2021)

Add to Collection

Article Chemistry, Physical

Analysis of the limitations in the oxygen reduction activity of transition metal oxide surfaces

Hao Li et al.

Summary: The oxygen reduction reaction (ORR) is crucial for fuel cell performance, with TMOs offering operational stability but lower activity compared to Pt-based electrocatalysts. The challenges in finding TMOs with high ORR activity lie in weaker oxygen binding on TMO surfaces and stronger electric field effects, making O-O bond breaking difficult. Experimental screening of 7,798 unique TMO compositions confirmed their lower activity compared to Pt.

NATURE CATALYSIS (2021)

Add to Collection

Review Chemistry, Multidisciplinary

Transition metal-based layered double hydroxides for photo(electro)chemical water splitting: a mini review

Rui Gao et al.

Summary: This article reviews recent advances in transition metal-based LDHs for photo(electro)chemical water splitting, covering synthesis routes, performance enhancements, and structure-property relationships.

NANOSCALE (2021)

Add to Collection

Article Materials Science, Ceramics

Effects of twin boundaries and pre-existing defects on mechanical properties and deformation mechanisms of yttria-stabilized tetragonal zirconia

Ning Zhang et al.

JOURNAL OF THE EUROPEAN CERAMIC SOCIETY (2020)

Add to Collection

Review Materials Science, Multidisciplinary

Research Progress of High Dielectric Constant Zirconia-Based Materials for Gate Dielectric Application

Junan Xie et al.

COATINGS (2020)

Add to Collection

Article Materials Science, Multidisciplinary

Mechanical behavior of tetragonal zirconia nanopillars subjected to uniaxial loading: A molecular dynamics study

Jiacheng Zhang et al.

MECHANICS OF MATERIALS (2020)

Add to Collection

Article Multidisciplinary Sciences

Computational Design of Novel Hydrogen-Doped, Oxygen-Deficient Monoclinic Zirconia with Excellent Optical Absorption and Electronic Properties

Sarah A. Tolba et al.

SCIENTIFIC REPORTS (2019)

Add to Collection

Article Chemistry, Physical

Oxygen vacancy mediated cubic phase stabilization at room temperature in pure nano-crystalline zirconia films: a combined experimental and first-principles based investigation

Parswajit Kalita et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2019)

Add to Collection

Article Chemistry, Physical

Highly Conductive Off-Stoichiometric Zirconium Oxide Nanofibers with Controllable Crystalline Structures and Bandgaps and Improved Electrochemical Activities

Na-Won Lee et al.

ACS APPLIED ENERGY MATERIALS (2019)

Add to Collection

Review Electrochemistry

Recent Progress on Transition Metal Oxides as Bifunctional Catalysts for Lithium- Air and Zinc- Air Batteries

Jing Pan et al.

BATTERIES & SUPERCAPS (2019)

Add to Collection

Proceedings Paper Multidisciplinary Sciences

Effect of Nitrogen Doping on Structural and Electrochemical Properties of Zirconia Nanoparticles

Pramod Kumar Gupta et al.

ADVANCED SCIENCE LETTERS (2018)

Add to Collection

Article Materials Science, Ceramics

Synthesis and characterization of pure tetragonal ZrO2 nanoparticles with enhanced photocatalytic activity

Ch. Venkata Reddy et al.

CERAMICS INTERNATIONAL (2018)

Add to Collection

Article Materials Science, Multidisciplinary

Charge Optimized Many Body (COMB) potentials for simulation of nuclear fuel and clad

Simon R. Phillpot et al.

COMPUTATIONAL MATERIALS SCIENCE (2018)

Add to Collection

Article Chemistry, Multidisciplinary

Novel N-doped ZrO2 with enhanced visible-light photocatalytic activity for hydrogen production and degradation of organic dyes

Yuanyang Wang et al.

RSC ADVANCES (2018)

Add to Collection

Review Chemistry, Physical

Transition-metal-oxide-based catalysts for the oxygen reduction reaction

Yao Wang et al.

JOURNAL OF MATERIALS CHEMISTRY A (2018)

Add to Collection

Article Chemistry, Multidisciplinary

Disordered Nanoparticle Packings under Local Stress Exhibit Avalanche-Like, Environmentally Dependent Plastic Deformation

Joel A. Lefeyer et al.

NANO LETTERS (2018)

Add to Collection

Review Materials Science, Multidisciplinary

New Insights into Nanoindentation-Based Adhesion Testing

A. Kleinbichler et al.

JOM (2017)

Add to Collection

Article Materials Science, Multidisciplinary

Nanoindentation of ZrO2 and ZrO2/Zr systems by molecular dynamics simulation

Zizhe Lu et al.

JOURNAL OF NUCLEAR MATERIALS (2017)

Add to Collection

Article Chemistry, Physical

Oxygen-Vacancy-Induced Midgap States Responsible for the Fluorescence and the Long-Lasting Phosphorescence of the Inverse Spinel Mg(Mg,Sn)O4

Gaganpreet Kaur Behrh et al.

CHEMISTRY OF MATERIALS (2017)

Add to Collection

Article Materials Science, Multidisciplinary

Effect of cation dopant radius on the hydrothermal stability of tetragonal zirconia: Grain boundary segregation and oxygen vacancy annihilation

Fei Zhang et al.

ACTA MATERIALIA (2016)

Add to Collection

Article Materials Science, Multidisciplinary

A theoretical study of the stability of anionic defects in cubic ZrO2 at extreme conditions

Amit Samanta

JOURNAL OF MATERIALS SCIENCE (2016)

Add to Collection

Article Chemistry, Physical

Structure and Properties of Zirconia Nanoparticles from Density Functional Theory Calculations

Antonio Ruiz Puigdollers et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2016)

Add to Collection

Article Multidisciplinary Sciences

Oxygen-Deficient Zirconia (ZrO2-x): A New Material for Solar Light Absorption

Apurba Sinhamahapatra et al.

SCIENTIFIC REPORTS (2016)

Add to Collection

Article Multidisciplinary Sciences

Magnetic properties of nitrogen-doped ZrO2: Theoretical evidence of absence of room temperature ferromagnetism

Elisa Albanese et al.

SCIENTIFIC REPORTS (2016)

Add to Collection

Article Chemistry, Physical

First-principles study of phase transition and band structure of ZrO2 under pressure

Hongbo Wu et al.

JOURNAL OF ALLOYS AND COMPOUNDS (2015)

Add to Collection

Article Chemistry, Multidisciplinary

Energy Landscape of Zirconia Phase Transitions

Shu-Hui Guan et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2015)

Add to Collection

Article Engineering, Electrical & Electronic

Recent progress in high performance and reliable n-type transition metal oxide-based thin film transistors

Jang Yeon Kwon et al.

SEMICONDUCTOR SCIENCE AND TECHNOLOGY (2015)

Add to Collection

Article Physics, Applied

Oxygen vacancy defects in Ta2O5 showing long-range atomic re-arrangements

Yuzheng Guo et al.

APPLIED PHYSICS LETTERS (2014)

Add to Collection

Article Materials Science, Multidisciplinary

Investigation of oxygen point defects in cubic ZrO2 by density functional theory

Bin Liu et al.

COMPUTATIONAL MATERIALS SCIENCE (2014)

Add to Collection

Article Nanoscience & Nanotechnology

Loading rate effect on the mechanical behavior of zirconia in nanoindentation

Abdur-Rasheed Alao et al.

MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING (2014)

Add to Collection

Article Materials Science, Multidisciplinary

Characterization of the interfacial strength of SiNx/GaAs film/substrate systems using energy balance in nanoindentation

Hongtao Xie et al.

JOURNAL OF MATERIALS RESEARCH (2013)

Add to Collection

Article Chemistry, Multidisciplinary

Effect of Nature and Location of Defects on Bandgap Narrowing in Black TiO2 Nanoparticles

Alberto Naldoni et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2012)

Add to Collection

Review Chemistry, Multidisciplinary

Electrochemical capacitors utilising transition metal oxides: an update of recent developments

Wentao Deng et al.

RSC ADVANCES (2011)

Add to Collection

Article Materials Science, Multidisciplinary

Visualization and analysis of atomistic simulation data with OVITO-the Open Visualization Tool

Alexander Stukowski

MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING (2010)

Add to Collection

Article Materials Science, Multidisciplinary

Electronic band structure of zirconia and hafnia polymorphs from the GW perspective

Hong Jiang et al.

PHYSICAL REVIEW B (2010)

Add to Collection

Article Chemistry, Physical

Effect of Oxygen Vacancy on Phase Transition and Photoluminescence Properties of Nanocrystalline Zirconia Synthesized by the One-Pot Reaction

Yan Cong et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2009)

Add to Collection

Article Chemistry, Physical

First-principles molecular dynamics simulation of O2 reduction on ZrO2 ((1)over-bar 1 1) surface

Yasuharu Okamoto

APPLIED SURFACE SCIENCE (2008)

Add to Collection

Article Electrochemistry

Catalytic activity of zirconium oxynitride prepared by reactive sputtering for ORR in sulfuric acid

Youta Maekawa et al.

ELECTROCHEMICAL AND SOLID STATE LETTERS (2008)

Add to Collection

Article Chemistry, Physical

Preparation, characterization of ZrOxNy/C and its application in PEMFC as an electrocatalyst for oxygen reduction

Gang Liu et al.

JOURNAL OF POWER SOURCES (2007)

Add to Collection

Article Physics, Applied

Size and shape of supported zirconia nanoparticles determined by x-ray photoelectron spectroscopy

F. Yubero et al.

JOURNAL OF APPLIED PHYSICS (2007)

Add to Collection

Article Chemistry, Physical

Nanoindentation examination of yttria-stabilized zirconia (YSZ) crystal

Masaki Fujikane et al.

JOURNAL OF ALLOYS AND COMPOUNDS (2007)

Add to Collection

Article Materials Science, Multidisciplinary

Cyclic indentation in aluminum

Fuqian Yang et al.

JOURNAL OF MATERIALS SCIENCE (2007)

Add to Collection

Article Materials Science, Multidisciplinary

A model for plastic deformation and phase transformations of zirconium under high-rate loading

Q. H. Zuo et al.

MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING (2006)

Add to Collection

Article Physics, Applied

Structural, electronic, and optical properties of ZrO2 from ab initio calculations

J. C. Garcia et al.

JOURNAL OF APPLIED PHYSICS (2006)

Add to Collection

Article Chemistry, Physical

Computer simulation of defects and oxygen transport in yttria-stabilized zirconia

R. Devanathan et al.

SOLID STATE IONICS (2006)

Add to Collection

Article Materials Science, Multidisciplinary

Nature and strength of defect interactions in cubic stabilized zirconia

A Bogicevic et al.

PHYSICAL REVIEW B (2003)

Add to Collection

Article Materials Science, Multidisciplinary

A stabilization mechanism of zirconia based on oxygen vacancies only

S Fabris et al.

ACTA MATERIALIA (2002)

Add to Collection

Article Chemistry, Physical

Studies of metal oxide clusters: Elucidating reactive sites responsible for the activity of transition metal oxide catalysts

KA Zemski et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2002)

Add to Collection

Article Materials Science, Multidisciplinary

Indentation load-displacement curve, plastic deformation, and energy

J Malzbender et al.

JOURNAL OF MATERIALS RESEARCH (2002)

Add to Collection

Article Materials Science, Multidisciplinary

Delamination of a strong film from a ductile substrate during indentation unloading

A Abdul-Baqi et al.

JOURNAL OF MATERIALS RESEARCH (2001)

Add to Collection

© Peeref 2019-2024. All rights reserved.