Article
Chemistry, Physical
Ainita Rozati Mohd Zabidi, Way Foong Lim
Summary: Bulk cerium film deposited on silicon was transformed into cerium oxide (CeO2) by post-sputter oxidation at different temperatures in a nitrogen/oxygen/nitrogen ambient. The behavior of CeO2 films changed with temperature, showing different phases and oxygen content. The reduction of oxygen vacancies and electron density affected the dispersion behaviors of the films, leading to the formation of a cerium silicate interfacial layer at higher temperatures. The film oxidized at 1000 degrees C exhibited the lowest dielectric function value, lowest loss tangent, and largest band gap, contributing to the lowest leakage current density.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Chemistry, Physical
Xingwen Zheng, Ying Yang, Changfeng Fang, Xiaohui Liu
Summary: We investigated the influence of work function and charge doping on the formation of oxygen vacancies in metal/oxide heterojunctions by first-principles calculations. SrTiO3 is used as a typical oxide. Simple metals Pt, Au and Ag are used as electrodes. Electron doping could improve the formation energy of oxygen vacancies. The work function of the metal electrode affects the stability of oxygen vacancies in SrTiO3, with electrodes having smaller work functions leading to improved formation energies. The effect of ferroelectric polarization in a heterojunction of metal/BaTiO3 was also studied, finding similar properties. Our work could assist in the design of complex-oxide-based electronic devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Materials Science, Multidisciplinary
Luchan Zhang, Xiaoxue Qin, Yang Xiang
Summary: The study develops a continuum model to analyze the dislocation structures of semi coherent interfaces by minimizing the energy of the equilibrium dislocation network. The model is validated through comparisons with atomistic simulation results.
COMPUTATIONAL MATERIALS SCIENCE
(2021)
Article
Nanoscience & Nanotechnology
Heonjae Jeong, Elif Ertekin, Edmund G. Seebauer
Summary: By measuring self-diffusion and conducting first-principles computations, researchers have discovered that contacting poison-free oxide surfaces with liquid water at room temperature can introduce interstitial oxygen atoms into the crystalline solid. These interstitials can quickly diffuse to depths of 20 nm-2 mu m, which has the potential to eliminate certain unwanted defects. This surface-based approach shows promise for applications in areas such as advanced electronics, renewable energy storage, photocatalysis, and photoelectrochemistry.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Nanoscience & Nanotechnology
Heonjae Jeong, Elif Ertekin, Edmund G. Seebauer
Summary: It has been discovered that contacting oxide surfaces with liquid water near room temperature can introduce interstitial oxygen atoms into the crystalline solid, eliminating or neutralizing defects. This surface-based method offers a mild and thermodynamically relaxed approach for oxide fabrication, allowing for potential applications in advanced electronics, renewable energy storage, photocatalysis, and photoelectrochemistry with nanoparticles, porous oxides, and thin films.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Materials Science, Multidisciplinary
Onyekachi Kalu, Carlos Rodriguez-Fernandez, J. Cardoso, Maria R. Correia, Andres Cantarero, Gabriel Rojas, Jose Alberto Duarte Moller, A. Reyes-Rojas
Summary: Temperature-dependent near band edge and local defects emissions were observed in Cd0.025Mg0.10Zn0.875O (CdMgZnO) nanoparticles, with crystallographic parameters indicating growth within the wurtzite phase and a preferred orientation along the (101) plane. Valence Electron Energy Loss Spectroscopy (VEELS) provided information on the band structure and interband transitions, revealing an onset bandgap of 3.2 +/- 0.3 eV for Cd/Mg co-doped ZnO. The study also analyzed the temperature-dependent photoluminescence properties and enhancement of the optically active local defects emission.
Article
Nuclear Science & Technology
Shangquan Zhao, Changyong Chen, Guang Ran
Summary: Interstitial atoms, such as hydrogen (H) and palladium (Pd), have been found to affect the migration of helium (He) atoms in SiC cladding materials. H atom promotes the approach of He atoms, while Pd atom causes He atoms to move away. Furthermore, the presence of external H atom strengthens the effect of Pd atom, significantly reducing the migration energy of He atoms away from Pd.
PROGRESS IN NUCLEAR ENERGY
(2023)
Article
Nanoscience & Nanotechnology
Xiang-Yang Liu, Laurent Capolungo, Abigail Hunter
Summary: Atomistic simulations were used to study the impingement of screw dislocations on Fe/Al and Fe/Cu interfaces with different strengths. Strong interfaces exhibited appreciable dislocation delocalization, while weak interfaces showed long-range delocalization of dislocations.
SCRIPTA MATERIALIA
(2021)
Article
Materials Science, Multidisciplinary
Ramya Gurunathan, Riley Hanus, Samuel Graham, Anupam Garg, G. Jeffrey Snyder
Summary: This study derived a theoretical formalism for phonon scattering at dislocation grid, exploring the importance of interfacial strain fields in thermal design that can be engineered via fabrication methods.
Article
Chemistry, Multidisciplinary
Lutz Baumgarten, Thomas Szyjka, Terence Mittmann, Andrei Gloskovskii, Christoph Schlueter, Thomas Mikolajick, Uwe Schroeder, Martina Mueller
Summary: The reliability of ferroelectric HfO2- and HZO-based memory devices is strongly influenced by the choice of electrode materials. Interface conditions, such as band alignment, defect formation, and doping, are recognized as decisive factors for device performance. Hard X-ray photoelectron spectroscopy reveals two opposite scenarios of band alignment in TiN/HZO/TiN and IrO2/HZO/IrO2, explaining the conditions for stable device performance and degradation. A key condition for the stability of ferroelectric devices is identified as the alignment of the charge neutrality level with the metallic Fermi level. Oxygen-deficient HfO2-based interfaces, where the Fermi level of the metal electrode is close to the conduction band of the ferroelectric insulator, can achieve stable device performance.
ADVANCED FUNCTIONAL MATERIALS
(2023)
Article
Nuclear Science & Technology
A. Alivaliollahi, Gh. Alahyarizadeh, A. Minuchehr
Summary: This study investigated the mechanical behavior of tungsten under tensile deformation using molecular dynamics simulations. The effects of temperature, pressure, crystal defect types, and densities were studied. It was found that increasing temperature reduced the mechanical properties of tungsten, while increasing pressure enhanced them. Increasing defect density decreased all mechanical parameters, with self-interstitial defects having the most severe effect.
NUCLEAR MATERIALS AND ENERGY
(2023)
Article
Nanoscience & Nanotechnology
Jayaseelan Dhakshinamoorthy, Sachin Kumar Srivastava, Durgamadhab Mishra, Biji Pullithadathil
Summary: This study explores the interplay between magnetic ordering and excess induced native defects in undoped anatase TiO2 nanoparticles using an experimental and theoretical approach. The research demonstrates that structurally disordered TiO2 nanoparticles with a high concentration of native defects, such as titanium interstitials and oxygen vacancies, are synthesized through controlled atmospheric rapid cooling process. The study also explains the possible origin of magnetic ordering in titanium deficient anatase TiO2 system based on first-principle calculations.
Article
Engineering, Mechanical
X. P. Shen, B. N. Yao, Z. R. Liu, D. Legut, H. J. Zhang, R. F. Zhang
Summary: The study investigates the nucleation of lattice dislocations and interface sliding as well as the phase transformation mechanism at bimetal interfaces, showing the competition between non-basal dislocation nucleation and phase transformation, highlighting the strong dependence of phase transformation on the interface structure.
INTERNATIONAL JOURNAL OF PLASTICITY
(2021)
Article
Chemistry, Multidisciplinary
Lifan Wang, Guicheng Liu, Rui Wang, Xindong Wang, Liguang Wang, Zhenpeng Yao, Chun Zhan, Jun Lu
Summary: By introducing dual-ion conductors, the reactivity of surface lattice oxygen ions in high-active anionic oxides can be effectively controlled, suppressing oxygen release, irreversible phase transition, and intergranular mechanical cracking. The dual-ion conductor also facilitates lithium-ion diffusion kinetics and electronic conductivity, achieving a balance between capacity and stability for high-energy cathodes.
ADVANCED MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Jian Zhao, He Cheng, Zhenhui Zhang, Yuan Liu, Jiangnan Song, Ting Liu, Yinna He, Alan Meng, Changlong Sun, Minmin Hu, Lei Wang, Guicun Li, Jianfeng Huang, Zhenjiang Li
Summary: In this study, semicoherent heterojunctions with rich Se vacancies were constructed as cathode to improve the rate capability of battery-type supercapacitors. The cathode exhibited large specific capacity, excellent cycle stability, and ultrahigh rate capability. Additionally, a high-performance hybrid supercapacitor was developed using N/S co-doped porous carbon as anode, showing high energy density and superior cycle performance.
ADVANCED FUNCTIONAL MATERIALS
(2022)
Article
Physics, Applied
S. K. Yadav, J. Wang, X. -Y. Liu
JOURNAL OF APPLIED PHYSICS
(2016)
Article
Materials Science, Multidisciplinary
Michael R. Tonks, Xiang-Yang Liu, David Andersson, Danielle Perez, Aleksandr Chernatynskiy, Giovanni Pastore, Christopher R. Stanek, Richard Williamson
JOURNAL OF NUCLEAR MATERIALS
(2016)
Article
Materials Science, Multidisciplinary
E. B. Watkins, J. Majewski, J. K. Baldwin, Y. Chen, N. Li, R. G. Hoagland, S. K. Yadav, X. -Y. Liu, I. J. Beyerlein, N. A. Mara
Article
Physics, Applied
X. -Y. Liu, M. W. D. Cooper, K. J. McClellan, J. C. Lashley, D. D. Byler, B. D. C. Bell, R. W. Grimes, C. R. Stanek, D. A. Andersson
PHYSICAL REVIEW APPLIED
(2016)
Article
Materials Science, Multidisciplinary
S. K. Yadav, S. Shao, Y. Chen, J. Wang, X. -Y. Liu
JOURNAL OF MATERIALS SCIENCE
(2018)
Review
Materials Science, Multidisciplinary
Nan Li, Xiang-Yang Liu
JOURNAL OF MATERIALS SCIENCE
(2018)
Article
Materials Science, Multidisciplinary
Zhen Li, Satyesh Yadav, Youxing Chen, Nan Li, Xiang-Yang Liu, Jian Wang, Shixiong Zhang, Jon Kevin Baldwin, Amit Misra, Nathan Mara
MATERIALS RESEARCH LETTERS
(2017)
Article
Chemistry, Multidisciplinary
Xiang-Yang Liu, Ilke Arslan, Bruce W. Arey, Justin Hackley, Vincenzo Lordi, Christopher J. K. Richardson
Article
Materials Science, Multidisciplinary
G. Pilania, X. -Y. Liu
JOURNAL OF MATERIALS SCIENCE
(2018)
Article
Materials Science, Multidisciplinary
X. -Y. Liu, D. A. Andersson
JOURNAL OF NUCLEAR MATERIALS
(2018)
Article
Materials Science, Multidisciplinary
X. -Y. Liu, B. P. Uberuaga, D. Perez, A. F. Voter
MATERIALS RESEARCH LETTERS
(2018)
Article
Materials Science, Multidisciplinary
G. Pilania, Xiang-Yang Liu, Zhehui Wang
JOURNAL OF MATERIALS SCIENCE
(2019)
Article
Materials Science, Multidisciplinary
D. A. Andersson, X-Y Liu, B. Beeler, S. C. Middleburgh, A. Claisse, C. R. Stanek
JOURNAL OF NUCLEAR MATERIALS
(2019)
Article
Multidisciplinary Sciences
Xiang-Yang Liu, Enrique Martinez, Bias P. Uberuaga
SCIENTIFIC REPORTS
(2019)
Article
Materials Science, Multidisciplinary
Y. Chen, S. Shao, X. -Y. Liu, S. K. Yadav, N. Li, N. Mara, J. Wang