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Inhomogeneous deformation and recrystallization behavior of through-thickness tantalum sheet under one-cycle clock-rolling
Publication date: Available online 27 August 2019Source: Progress in Natural Science: Materials InternationalAuthor(s): Jialin Zhu, Shifeng Liu, Yu Zhang, Yahui Liu, Nan Lin, Yulong Zhu, Chao DengAbstractEffects of low clock rolling passes on through-thickness deformation and recrystallization behavior of the Ta sheet have been investigated. The clock-rolled samples with one cycle (8 passes) were systematically examined under different thickness layers. X-ray diffraction (XRD) and X-ray diffraction line profile analysis (XLPA) showed that the extremely inhomogeneous texture evolution generated and the bulk stored energy ex...
Source: Progress in Natural Science: Materials International - August 28, 2019 Category: Materials Science Source Type: research

An ultra-sensitive non-enzymatic hydrogen peroxide sensor based on SiO2-APTES supported Au nanoparticles modified glassy carbon electrode
Publication date: Available online 27 August 2019Source: Progress in Natural Science: Materials InternationalAuthor(s): Lutfullah Bayram, Muhammet GulerAbstractA novel electrochemical sensor based on (3-aminopropyl)triethoxysilane (APTES) functionalized SiO2 supported Au nanoparticles and Nafion (Nf) as the protective membrane was fabricated for the electrochemical determination of H2O2 in contact lens-cleaning solution. The modification steps of glassy carbon working electrode (GCE) were evaluated by electrochemical impedance spectroscopy (EIS) and cyclic voltammetry (CV). The amperometric results showed that Nf/Au@SiO2-A...
Source: Progress in Natural Science: Materials International - August 28, 2019 Category: Materials Science Source Type: research

Influence of beam current on microstructure of electron beam melted Ti-6Al-4V alloy
Publication date: Available online 27 August 2019Source: Progress in Natural Science: Materials InternationalAuthor(s): Roman Laptev, Natalia Pushilina, Egor Kashkarov, Maxim Syrtanov, Ekaterina Stepanova, Andrey Koptyug, Andrey LiderAbstractThe defect microstructure of the samples manufactured from Ti-6Al-4V powder was studied using electron beam melting (EBM) in the beam current range of 17 - 13 mA. The hybrid digital complex combined positron lifetime spectroscopy and coincidence Doppler broadening spectroscopy was used to characterize the defect structure of the materials. The microstructure and defects were also ana...
Source: Progress in Natural Science: Materials International - August 27, 2019 Category: Materials Science Source Type: research

Mechanical behavior of a near α titanium alloy under dynamic compression: Characterization and modeling
Publication date: Available online 24 August 2019Source: Progress in Natural Science: Materials InternationalAuthor(s): Xiaohui Shi, Cong Zhao, Zuhan Cao, Tuanwei Zhang, Zhihua Wang, Junwei QiaoAbstractDynamic compression tests under strain rates from 870 s−1 to 2100 s−1 were conducted for a near α Ti–8Al–1Mo–1V titanium alloy with equiaxed microstructure. Compression behavior, adiabatic shearing and band microstructure were investigated via characterization and calculation. The results demonstrate that all dynamic constitutive curves exhibited obvious stress fluctuation phenomenon with double increase-decrease ...
Source: Progress in Natural Science: Materials International - August 24, 2019 Category: Materials Science Source Type: research

Preface
Publication date: June 2019Source: Progress in Natural Science: Materials International, Volume 29, Issue 3Author(s): (Source: Progress in Natural Science: Materials International)
Source: Progress in Natural Science: Materials International - August 24, 2019 Category: Materials Science Source Type: research

CO adsorption on metal doped 2D InSe: Mechanism and application
Publication date: Available online 24 July 2019Source: Progress in Natural Science: Materials InternationalAuthor(s): Chenxu Zhao, Wang Gao, Qing JiangAbstractA novel-type material based on metal doped 2D InSe (M@2DInSe) has been proposed for CO sensing. The results reveal that the conventional Blyholder mechanism can be applicable to M@2DInSe systems, and the charge transfer between CO and M@2DInSe can serve as an effective measurement for the adsorption energy of CO. In M@2DInSe, the response of electronic structures towards CO adsorption is also strongly correlated with the adsorption energy of CO, demonstrating an appa...
Source: Progress in Natural Science: Materials International - July 25, 2019 Category: Materials Science Source Type: research

Role of intrinsic dipole on photocatalytic water splitting for Janus MoSSe/nitrides heterostructure: A first-principles study
Publication date: Available online 24 July 2019Source: Progress in Natural Science: Materials InternationalAuthor(s): Wenjin Yin, Bo Wen, Qingxia Ge, Daifeng Zou, Ying Xu, Mingwei Liu, Xiaolin Wei, Mingyang Chen, Xiaoli FanAbstractSearching for visible-infrared solar utilization for photocatalytic water splitting is highly desirable, since most of solar energy is distributed the visible-infrared region. However, it is difficult for a pure system to satisfy both band gap and band edge conditions for water splitting in visible-infrared region. Herein, heterostructure consisting of Janus MoSSe and nitrides XN (X = Al, Ga)...
Source: Progress in Natural Science: Materials International - July 25, 2019 Category: Materials Science Source Type: research

Theoretical and experimental design of Pt-Co(OH)2 electrocatalyst for efficient HER performance in alkaline solution
Publication date: Available online 24 July 2019Source: Progress in Natural Science: Materials InternationalAuthor(s): Haijun Wu, Xiaoqing Zuo, Shan-Peng Wang, Jun-Wen Yin, Yan-Ning Zhang, Jialin ChenAbstractDesign efficient electrocatalysts become significant for the hydrogen evolution reaction (HER) in alkaline solution. Here, the HER performance on Pt-Co(OH)2 has been investigated by using DFT calculations. Compared with pure Pt, the Pt-Co(OH)2 shows excellent hydrogen binding energy (−0.29 eV) and hydrogen adsorption free energy (0.02 eV). More strikingly, the water dissociation process on Pt-Co(OH)2 is an exother...
Source: Progress in Natural Science: Materials International - July 25, 2019 Category: Materials Science Source Type: research

Recent progress in the simulation of microstructure evolution in titanium alloys
Publication date: Available online 24 July 2019Source: Progress in Natural Science: Materials InternationalAuthor(s): Jinhu Zhang, Xuexiong Li, Dongsheng Xu, Rui YangAbstractTitanium alloys (Ti-alloys) have complicated multiscale hierarchical structures that enabled a variety of excellent mechanical properties, such as strength, ductility, fatigue and creep resistance etc. But how are the microstructures formed under different conditions, and what are the inter-dependencies between the properties and various microstructures are not easy to reveal solely by experiments. In the last two decades, multiscale modeling and simul...
Source: Progress in Natural Science: Materials International - July 25, 2019 Category: Materials Science Source Type: research

Single PdO loaded on boron nanosheet for methane oxidation: A DFT study
Publication date: Available online 24 July 2019Source: Progress in Natural Science: Materials InternationalAuthor(s): Ani Dong, Guowang Xu, Zhongxu Dai, Aimin Yu, Siyao Qiu, Chenghua SunAbstractThe preparation of methanol (CH3OH) from methane (CH4) oxidation has been viewed as a promising technique to obtain liquid fuel from natural gas. It was demonstrated that oxygen was adsorbed on single palladium (PdO) as an excellent catalyst for the CH4-to-CH3OH conversion under the scheme of density functional theory. The catalyst PdO loaded on boron sheet shows excellent stability and CH3OH selectivity. Computational calculations ...
Source: Progress in Natural Science: Materials International - July 25, 2019 Category: Materials Science Source Type: research

Challenges in band alignment between semiconducting materials: A case of rutile and anatase TiO2
Publication date: Available online 18 July 2019Source: Progress in Natural Science: Materials InternationalAuthor(s): Daoyu Zhang, Shuai DongAbstractThis topical review focuses on the recently active debate on the band alignment between two polymorphs of TiO2, rutile and anatase. A summary is given to the popular methods for measurement and calculation of band alignment between materials. We point out, through examination of recently experimental and theoretical reports, that the outstanding discrepancy in the band alignment between two TiO2 phases is attributed to factors that influence band alignment rather than needs a ...
Source: Progress in Natural Science: Materials International - July 20, 2019 Category: Materials Science Source Type: research

Periodicity-dependent long range coulomb on-site repulsion in hydrogen adsorbed graphene: A DFT+U study
This study demonstrates that the rigidity of π electronic structure of graphene is partially destroyed in the cases of H adsorption due to the introduction of un-paired electron in this system. The softness of π conjugation is largely depending on the concentrations as well as the periodicity of H adsorption. Due to the destruction of the rigidity of π conjugation, the Coulomb on-site repulsion increases. The results show that the Coulomb on-site repulsion between π electrons is very sensitive to the periodicity of H adsorption. A considerable enhancement of Coulomb on-site repulsion occurs for the systems with 3n×3n ...
Source: Progress in Natural Science: Materials International - July 20, 2019 Category: Materials Science Source Type: research

The role of isotropic and anisotropic Hubbard corrections for the magnetic ordering and absolute band alignment of hematite α-Fe2O3(0001) surfaces
Publication date: Available online 12 July 2019Source: Progress in Natural Science: Materials InternationalAuthor(s): Sateesh Bandaru, Ivan Scivetti, Chi-Yung Yam, Gilberto TeobaldiAbstractThe isotropic (+U) and anisotropic [+(U−J)] corrected Density Functional Theory study for bulk hematite (α-Fe2O3) was carried out, and several competing terminations of its (0001) surface modeled via slabs of increasing thickness from twelve to thirty-six Fe-layers. In spite of small quantitative differences, the use of either U or (U-J) corrections showed not to qualitatively affect the results of the simulations both for bulk α-Fe2...
Source: Progress in Natural Science: Materials International - July 14, 2019 Category: Materials Science Source Type: research

Size-dependent solid-solid phase transition process of Ag2S nanoparticles
Publication date: Available online 11 July 2019Source: Progress in Natural Science: Materials InternationalAuthor(s): Jun Liu, Lu Chen, Hangsheng Yang, Ze Zhang, Yong WangAbstractIt is well known that for a nanoparticle the solid-solid phase transition begins with the appearance of a high temperature disordered phase at the surface and the phase interface moves inward gradually with the increase of temperature. However, the size-dependent phase transition behavior remains unclear. Here we report an in-situ TEM study of the phase transition process of different-sized Ag2S nanoparticles at atomic resolution. The onset temper...
Source: Progress in Natural Science: Materials International - July 12, 2019 Category: Materials Science Source Type: research

Development and application of phase diagrams for Li-ion batteries using CALPHAD approach
Publication date: Available online 10 July 2019Source: Progress in Natural Science: Materials InternationalAuthor(s): Na Li, Dajian Li, Weibin Zhang, Keke Chang, Feng Dang, Yong Du, Hans J. SeifertAbstractPhase diagrams provide fundamental knowledge about design map of new electrode materials for Li-ion batteries. The CALPHAD (CALculation of PHAse Diagrams) approach is widely applied to the development of phase diagrams and property diagrams in a thermodynamic language. Within the CALPHAD framework, the theoretical modeling can be performed to predict phase equilibria, thermodynamics, electrochemical and physical propertie...
Source: Progress in Natural Science: Materials International - July 11, 2019 Category: Materials Science Source Type: research