Computational Materials Science eJournal最新文献_第6页

Pinning Effect of Curie Temperature in the Sub-T g Relaxation of FeSiBPC Glasses 居里温度在FeSiBPC玻璃亚t_g弛豫中的钉钉效应

Computational Materials Science eJournal Pub Date : 2021-01-01 DOI: 10.2139/ssrn.3937056

Xi Zhao, S. Lan, Lina Hu, Zhen-Duo Wu, Yaqiang Dong, Yang Ren, Xun-li Wang

引用次数: 0

Solid-Solution Strengthening Effects in Binary Ni-Based Alloys Evaluated by High-Throughput Calculations 用高通量计算评价二元镍基合金的固溶强化效应

Computational Materials Science eJournal Pub Date : 2021-01-01 DOI: 10.2139/ssrn.3674679

Mingxu Wang, Ke Liu, Gongji Yang, Jinfu Li, Hong Zhu, L. Kong

{"title":"Solid-Solution Strengthening Effects in Binary Ni-Based Alloys Evaluated by High-Throughput Calculations","authors":"Mingxu Wang, Ke Liu, Gongji Yang, Jinfu Li, Hong Zhu, L. Kong","doi":"10.2139/ssrn.3674679","DOIUrl":"https://doi.org/10.2139/ssrn.3674679","url":null,"abstract":"Abstract Designing of new alloys requires a detailed understanding of the roles played by each alloying element, yet a systematic investigation of the solid-solution strengthening effects in Ni is still missing. High throughput density functional theory calculations were therefore performed to quantitatively assess the strengthening effects of 35 potential alloying elements from the 2nd to the 6th row of the periodic table in FCC-Ni with varying concentrations. The obtained composition-dependent lattice constants and shear moduli were employed to analyze their strengthening effects within the framework of the Labusch model. It is found that the strengthening ability correlates with the position of the element on the periodic table. Elements in both ends of each period tend to have higher strengthening abilities than those in the middle, and the lattice misfit is found to dominate the strengthening effect for elements in the 5th and 6th period. Stability analysis reveals that all the solid solution models are dynamically stable and intrinsically ductile. Thermodynamic consideration finds that roughly half of the elements are prone to form solid solutions with Ni. By adopting the experimental solubilities, the strengthening potentials of these elements were further evaluated and promising strengthening elements were screened.","PeriodicalId":10639,"journal":{"name":"Computational Materials Science eJournal","volume":"25 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84138586","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 21

High-Stability and Small-Hysteresis R Phase Two-Way Shape Memory Effect of a Nitife-Nb Nanowire Composite 铌铁纳米线复合材料的高稳定小滞后R相双向形状记忆效应

Computational Materials Science eJournal Pub Date : 2021-01-01 DOI: 10.2139/ssrn.3831027

Yuxuan Chen, A. Li, Zhiyuan Ma, Taotao Wang, Yinong Liu, Kaiyuan Yu, Feng Yang, D. Jiang, Kun Zhao, Hong Yang, Y. Ren, L. Cui

{"title":"High-Stability and Small-Hysteresis R Phase Two-Way Shape Memory Effect of a Nitife-Nb Nanowire Composite","authors":"Yuxuan Chen, A. Li, Zhiyuan Ma, Taotao Wang, Yinong Liu, Kaiyuan Yu, Feng Yang, D. Jiang, Kun Zhao, Hong Yang, Y. Ren, L. Cui","doi":"10.2139/ssrn.3831027","DOIUrl":"https://doi.org/10.2139/ssrn.3831027","url":null,"abstract":"In this work, we designed a NiTiFe-Nb nanowire composite to realize a high-stability and small-hysteresis R phase two-way shape memory effect (TWSME). The R-phase TWSME was achieved in the composite in an annealed state without thermomechanical training due to the inherent internal stresses associated with the Nb nanowires, as demonstrated by in situ synchrotron high-energy X-ray diffraction. Besides, in situ transmission electron microscopy analyses revealed some details of the R-phase transformation process, which render an explanation of the high cyclic stability of the R-phase TWSME. The R-phase transformation was found to proceed over several stages, including the formation of precursor nanodomains of partial lattice distortion for the R phase, the formation of R phase particles of coordinated orientations, the coalescence of the R phase particles into selected plate variants of preferential orientations for TWSME, and the continued evolution of the R phase crystallographic structure for further TWSME with zero hysteresis. Such stage-wise process of the R-phase transformation divides the total TWSME strain into segments of smaller magnitudes in the macroscopic behavior, and more importantly reduces the discrete lattice distortion mismatch at the transformation interface on the microscopic scale. This drastically reduces the chances of generating dislocations during the transformation process, thus rendering the high cyclic stability of the R-phase TWSME.","PeriodicalId":10639,"journal":{"name":"Computational Materials Science eJournal","volume":"19 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81681620","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Multi-Dimensional Study of the Effect of Early Slip Activity on Fatigue Crack Initiation in a Near-α Titanium Alloy 近α钛合金早期滑移活动对疲劳裂纹萌生影响的多维研究

Computational Materials Science eJournal Pub Date : 2021-01-01 DOI: 10.2139/ssrn.3860382

Cong-hui Liu, R. Thomas, T. Sun, J. Donoghue, Xun Zhang, T. Burnett, J. Quinta da Fonseca, M. Preuss

{"title":"Multi-Dimensional Study of the Effect of Early Slip Activity on Fatigue Crack Initiation in a Near-α Titanium Alloy","authors":"Cong-hui Liu, R. Thomas, T. Sun, J. Donoghue, Xun Zhang, T. Burnett, J. Quinta da Fonseca, M. Preuss","doi":"10.2139/ssrn.3860382","DOIUrl":"https://doi.org/10.2139/ssrn.3860382","url":null,"abstract":"During service of gas turbine engines, high cycle fatigue of titanium is a leading cause of component failure highlighting the need for better understanding of the crack initiation mechanism to predict initiation sites. In this study, the relationship between plastic slip activity and fatigue crack initiation was investigated in a near-α titanium alloy using cyclic four-point bending at up to 90% of the proof stress, with the finding from surface characterization that plasticity at such low stress levels was dominated by the basal slip and two types of cracking were seen parallel to basal slip traces. Detailed 3D analysis of both crack types highlighted out-of-plane Burgers vector activity for the observed basal slip associated with crack initiation, consistent with the classic surface roughening mechanism. The transgranular crack initiation was accompanied by the formation of crystallographic facet which was identified to be 6° away from the basal plane due to additional prismatic slip activation during multi-step crack formation. The intergranular crack facet along the boundary between primary α grain pairs, which have their c-axes aligned nearly parallel to each other but with mis-aligned prismatic planes, was formed by an easy cleavage in one step along the basal plane. Statistical evaluation demonstrated that grains combining a moderately high Schmid factor for basal slip, high resolved tensile stress along the c-axis and the Burgers vector being orientated strongly out-of-surface plane favoured crack initiation. Based on those observations a new parameter involving these three geometrical factors was developed to predict surface crack initiation sites.","PeriodicalId":10639,"journal":{"name":"Computational Materials Science eJournal","volume":"27 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86118906","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 17

Article Palladium/Xu-Phos-Catalyzed Enantioselective Cascade Heck/Remote C( sp2)−H Alkylation Reaction 钯/ xu - phos催化的对映选择性级联Heck/Remote C(sp2)−H烷基化反应

Computational Materials Science eJournal Pub Date : 2021-01-01 DOI: 10.2139/ssrn.3936039

Bing Xu, D. Ji, Lizuo Wu, Lujia Zhou, Yu Liu, Zhanming Zhang, Junliang Zhang

引用次数: 12

Understanding the Formation Mechanism of Void Lattice Under Irradiation: From Collision Cascades to Self-Assembled Nanovoids 辐照下孔洞晶格的形成机制:从碰撞级联到自组装纳米孔洞

Computational Materials Science eJournal Pub Date : 2021-01-01 DOI: 10.2139/ssrn.3830973

Zhong-Zhu Li, Yu-Hao Li, D. Terentyev, N. Castin, A. Bakaev, G. Bonny, Zhangcan Yang, L. Liang, F. Gao, G. Lu

{"title":"Understanding the Formation Mechanism of Void Lattice Under Irradiation: From Collision Cascades to Self-Assembled Nanovoids","authors":"Zhong-Zhu Li, Yu-Hao Li, D. Terentyev, N. Castin, A. Bakaev, G. Bonny, Zhangcan Yang, L. Liang, F. Gao, G. Lu","doi":"10.2139/ssrn.3830973","DOIUrl":"https://doi.org/10.2139/ssrn.3830973","url":null,"abstract":"The formation of periodic arrangements of voids is an interesting phenomenon occurring in materials under neutron irradiation, usually replicating the symmetry and crystallographic orientation of the host matrix, hence called “void lattice”. Here, taking tungsten as an example, we explore the formation mechanism of the void lattice using an object kinetic Monte Carlo (OKMC) model through the collision cascades simulated using molecular dynamics method. Specifically, the detailed processes from the chaotic neutron irradiation defects to the observable void lattice are obtained via OKMC simulation, which is a prerequisite for understanding its formation mechanism. The formation of the void lattice could be divided into three stages: nucleation, incubation and growth. Both the one-dimensional (1D) migration of SIAs and the fraction of clustered vacancies in cascades play a critical role in the emergence of the void lattice. On the one hand, the 1D migration of SIAs leads to the mutual protection of voids aligned in <111> directions. The self-shielded voids may therefore grow faster compared to the unaligned ones. On the other hand, a moderate fraction of clustered vacancies in cascades guarantees a stable rate for both nucleation and growth of voids. Once the density of the <111> aligned voids reaches a critical value, the dissolution rate of the unaligned voids will overwhelm their nucleation rate, leading to the formation of void-free channels and thus the void lattice. Our results reveal the interrelated mechanism of the 1D migration of SIAs and intra-cascade vacancy clustering for the formation of the void lattice under neutron irradiation, which improves our fundamental understanding of the self-assembled microstructures in irradiated materials.","PeriodicalId":10639,"journal":{"name":"Computational Materials Science eJournal","volume":"258 2 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77535010","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Colour-Tuneable Hybrid Heterojunctions as Semi-Transparent Photovoltaic Windows for Photoelectrochemical Water-Splitting 可调色杂化异质结作为光电化学水分解的半透明光伏窗

Computational Materials Science eJournal Pub Date : 2021-01-01 DOI: 10.2139/ssrn.3932605

Flurin D. Eisner, B. Tam, Jun Yan, V. Belova, Wesley Ow, Mohammed Azzouzi, A. Kafizas, M. C. Quiles, A. Hankin, J. Nelson

{"title":"Colour-Tuneable Hybrid Heterojunctions as Semi-Transparent Photovoltaic Windows for Photoelectrochemical Water-Splitting","authors":"Flurin D. Eisner, B. Tam, Jun Yan, V. Belova, Wesley Ow, Mohammed Azzouzi, A. Kafizas, M. C. Quiles, A. Hankin, J. Nelson","doi":"10.2139/ssrn.3932605","DOIUrl":"https://doi.org/10.2139/ssrn.3932605","url":null,"abstract":"The strong but narrow-bandwidth absorption spectra of organic semiconductors make them excellent candidates for semi-transparent solar-cell applications in which colour-specificity is important. In this mainly theoretical study, we show that using a hybrid heterojunction combining the transparent inorganic semiconductor CuSCN with organic semiconductors (C70, PC70BM, C60, ITIC, IT-4F or Y6), simple colour-tuneable solar cells in which the transmission spectrum is determined solely by the choice of the organic semiconductor can be fabricated. Using a joint electrical-optical model, we show that it is possible to combine the unique attributes of high photovoltage and colour tunability to use these heterojunctions as photovoltaic windows in tandem photoelectrochemical (PEC) -photovoltaic (PV) cells. We demonstrate that this configuration can lead to a reduction in the parasitic absorption losses in the PEC-PV and thus to solar-to-hydrogen efficiencies (>3%) that are higher than that predicted using the traditionally used architecture in which the PV is placed behind the PEC.","PeriodicalId":10639,"journal":{"name":"Computational Materials Science eJournal","volume":"342 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77055844","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Excellent Photothermal Conversion of Ti 2O 3 Film for Tuning Terahertz Waves 用于调谐太赫兹波的ti2o3薄膜的优异光热转换

Computational Materials Science eJournal Pub Date : 2021-01-01 DOI: 10.2139/ssrn.3942848

Yu Cai, Hongfu Zhu, Qiwu Shi, Ye Cheng, Lei Chang, Wanxia Huang

引用次数: 0

Performance of a Na Based Ionic Liquid Based Gel Polymer Electrolyte in a Redox Capacitor 钠基离子液体凝胶聚合物电解质在氧化还原电容器中的性能研究

Computational Materials Science eJournal Pub Date : 2021-01-01 DOI: 10.2139/ssrn.3864800

K. W. Prasadini, K. Perera, K. Vidanapathirana

{"title":"Performance of a Na Based Ionic Liquid Based Gel Polymer Electrolyte in a Redox Capacitor","authors":"K. W. Prasadini, K. Perera, K. Vidanapathirana","doi":"10.2139/ssrn.3864800","DOIUrl":"https://doi.org/10.2139/ssrn.3864800","url":null,"abstract":"In the modern technology based society, attraction towards the redox capacitors is increasing rapidly as one of the best energy storage devices. Capacitors fabricated by using the ionic liquid (IL) based gel polymer electrolytes (GPEs) have been attracted tremendously as eco-friendly energy sources based on their unique features such as satisfactory specific capacitance, good cycle ability, and good stability. The present study reports about a redox capacitor fabricated with the IL, 1-ethyl-3-methylimidazoliumbis(trifluoromethanesulfonyl) imide (1E3Mbis(TF)I) and sodium trifluoromethanesulfonate (CF 3 NaO 3 S - NaTF). Reported highest room temperature conductivity was 7.7 x 10 -4 S cm -1 with the composition of 1 polyvinyl chloride (PVC): 1 1E3MIbis(TF)I: 2 NaTF. The conductivity mechanism of GPEs follows free volume theory. The redox capacitor with the configuration, polypyrrole (PPy): NaTF / 1 PVC: 1 1E3MIbis(TF)I: 2 NaTF / PPy: NaTF showed a single electrode specific capacitance (C SC ) of 31.5 F g -1 based on Nyquist plot. Its relaxation time was 13.6 s and this confirms fairly fast charge storage process. Initial C SC of the redox capacitor was about 126.3 F g -1 for the potential window from -1.2 V to 1.2 V. Initial single electrode discharge capacitance (C sd ) observed by Full words Galvanostatic charge discharge (GCD) test under a constant current of 240 μA was 24.1 F g -1 . It was gradually decreased to 9.57 F g -1 with cycling due to the formation of a passivation layer on the electrode and the degradation of electrolyte/electrode interface.","PeriodicalId":10639,"journal":{"name":"Computational Materials Science eJournal","volume":"29 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"80276969","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Achieving Strength-Ductility Synergy via Huge Lüders-Type Deformation 通过巨大的<s:1>德尔斯型变形实现强度-延性协同

Computational Materials Science eJournal Pub Date : 2021-01-01 DOI: 10.2139/ssrn.3834116

Yuxuan Chen, A. Li, Zhiyuan Ma, Hui Zhang, D. Jiang, Yang Ren, L. Cui

引用次数: 0