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Predicting Grain Orientations of 316 Stainless Steel Using Convolutional Neural Networks
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作者 Dhia K.Suker Ahmed R.Abdo Khalid Abdulkhaliq M.Alharbi 《Intelligent Automation & Soft Computing》 2024年第5期929-947,共19页
This paper presents a deep learning Convolutional Neural Network(CNN)for predicting grain orientations from electron backscatter diffraction(EBSD)patterns.The proposed model consists of multiple neural network layers ... This paper presents a deep learning Convolutional Neural Network(CNN)for predicting grain orientations from electron backscatter diffraction(EBSD)patterns.The proposed model consists of multiple neural network layers and has been trained on a dataset of EBSD patterns obtained from stainless steel 316(SS316).Grain orientation changes when considering the effects of temperature and strain rate on material deformation.The deep learning CNN predicts material orientation using the EBSD method to address this challenge.The accuracy of this approach is evaluated by comparing the predicted crystal orientation with the actual orientation under different conditions,using the Root-Mean-Square Error(RMSE)as the measure.Results show that changing the temperature causes different grain orientations to form,meeting the requirements.Further investigations were conducted to validate the results. 展开更多
关键词 CNN deep learning EBSD grain orientation machine learning
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Nonlinear Time History Analysis for the Different Column Orientations under Seismic Wave Synthetic Approach
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作者 Mo Shi Peng Wang +1 位作者 Xiaoyan Xu Yeol Choi 《World Journal of Engineering and Technology》 2024年第3期587-616,共30页
The significant impact of earthquakes on human lives and the built environment underscores the extensive human and economic losses caused by structural collapses. Over the years, researchers have focused on improving ... The significant impact of earthquakes on human lives and the built environment underscores the extensive human and economic losses caused by structural collapses. Over the years, researchers have focused on improving seismic design to mitigate earthquake-induced damages and enhance structural performance. In this study, a specific reinforced concrete (RC) frame structure at Kyungpook National University, designed for educational purposes, is analyzed as a representative case. Utilizing SAP 2000, the research conducts a nonlinear time history analysis to assess the structural performance under seismic conditions. The primary objective is to evaluate the influence of different column section designs, while maintaining identical column section areas, on structural behavior. The study employs two distinct seismic waves from Abeno (ABN) and Takatori (TKT) for the analysis, comparing the structural performance under varying seismic conditions. Key aspects examined include displacement, base shear force, base moment, joint radians, and layer displacement angle. This research is anticipated to serve as a valuable reference for seismic restraint reinforcement work on RC buildings, enriching the methods used for evaluating structures through nonlinear time history analysis based on the synthetic seismic wave approach. 展开更多
关键词 Nonlinear Time History Analysis Nonlinear Dynamic Analysis Seismic Wave Synthetic Seismic Restraint RC Frame Structure Column orientation
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一种改进Oriented RepPoints的遥感图像有向目标检测
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作者 谢国波 张家源 +1 位作者 林志毅 廖文康 《小型微型计算机系统》 CSCD 北大核心 2024年第11期2725-2731,共7页
为解决Oriented RepPoints算法在遥感图像有向目标检测中因遥感图像背景干扰信息较多和目标尺度大小不一所导致的检测精度不高、易漏检误检等问题,提出一种改进Oriented RepPoints的遥感图像有向目标检测方法MA-RPDet(Mixed Attention R... 为解决Oriented RepPoints算法在遥感图像有向目标检测中因遥感图像背景干扰信息较多和目标尺度大小不一所导致的检测精度不高、易漏检误检等问题,提出一种改进Oriented RepPoints的遥感图像有向目标检测方法MA-RPDet(Mixed Attention RepPoints Detector).首先,采用了PVTv2作为主干网络,该网络利用线性空间缩减自注意力机制提取出更具局部连续性的特征图,并保持与卷积运算类似的线性复杂度.其次,在特征融合阶段设计了串联性混合注意力模块,进一步强化了重要特征,促进了多尺度特征的高效交互.最后,引入平滑GIoU损失函数对模型学习策略进行优化,提高了检测精度.在两个遥感图像目标检测数据集DOTA和HRSC2016上的实验结果表明,所提方法的检测精度mAP分别达到了77.19%和90.3%,均高于其他对比算法,证明了本文方法的有效性. 展开更多
关键词 遥感图像 有向目标检测 oriented RepPoints 注意力机制 损失函数
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A Comparative Study of the Value Orientations of Foreign Language Education Policies in China and the United States in the 21st Century
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作者 曹迪 《海外英语》 2021年第12期278-280,共3页
Since the 21 st century, both Chinese Mainland and the United States have formulated foreign language education policiesbased on their national needs. This paper makes a comparative study of the value orientations of ... Since the 21 st century, both Chinese Mainland and the United States have formulated foreign language education policiesbased on their national needs. This paper makes a comparative study of the value orientations of foreign language education poli-cies in Chinese Mainland and the United States in the 21 st century and finds that both China and the United States have regardedtheir national interests as the essential value orientation of their foreign language education policies. To be specific,the core valueorientation of foreign language education policies in China is to enhance its cultural soft power.In contrast,the core value orienta-tion of foreign language education policies in the United States is to safeguard its national security. Through the comparison of thedifferent value orientations of foreign language education policies of the two countries, the paper provides some reference for the for-eign language education policy-making in Chinese Mainland. 展开更多
关键词 Foreign language education policies in China's Mainland Foreign language education policies in the United States Value orientations
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基于改进Oriented R-CNN的旋转框麦穗检测与计数模型 被引量:1
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作者 于俊伟 陈威威 +2 位作者 郭园森 母亚双 樊超 《农业工程学报》 EI CAS CSCD 北大核心 2024年第6期248-257,共10页
为对干扰、遮挡等复杂的田野环境中麦穗进行精准定位与计数,该研究提出了一种改进的Oriented R-CNN麦穗旋转框检测与计数方法,首先在主干网络中引入跨阶段局部空间金字塔(spatial pyramid pooling cross stage partial networks,SPPCSPC... 为对干扰、遮挡等复杂的田野环境中麦穗进行精准定位与计数,该研究提出了一种改进的Oriented R-CNN麦穗旋转框检测与计数方法,首先在主干网络中引入跨阶段局部空间金字塔(spatial pyramid pooling cross stage partial networks,SPPCSPC)模块扩大模型感受野,增强网络感知能力;其次,在颈网络中结合路径聚合网络(PANet,path aggregation network)和混合注意力机制(E2CBAM,efficient two convolutional block attention module),丰富特征图包含的特征信息;最后采用柔性非极大值抑制算法(Soft-NMS,soft-non maximum suppression)优化预测框筛选过程。试验结果显示,改进的模型对复杂环境中的麦穗检测效果良好。相较原模型,平均精确度均值mAP提高了2.02个百分点,与主流的旋转目标检测模型Gliding vertex、R3det、Rotated Faster R-CNN、S2anet和Rotated Retinanet相比,mAP分别提高了4.99、2.49、3.94、2.25和4.12个百分点。该研究方法利用旋转框准确定位麦穗位置,使得框内背景区域面积大幅度减少,为实际观察麦穗生长状况和统计数量提供了一种有效的方法。 展开更多
关键词 图像识别 作物 注意力机制 麦穗 oriented R-CNN
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Coverage-dependent Orientations of Dy@C82 Molecules on Au(111) Surface
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作者 陈凤云 胡振芃 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 2012年第4期423-428,I0003,共7页
The adsorption and molecular orientation of Dy@Cs2 isomer I on Au(111) has been investigated using ultrahigh-vacuum scanning tunneling microscopy at 80 K. At low coverages, the Dy@Cs2 molecules tend to grow along th... The adsorption and molecular orientation of Dy@Cs2 isomer I on Au(111) has been investigated using ultrahigh-vacuum scanning tunneling microscopy at 80 K. At low coverages, the Dy@Cs2 molecules tend to grow along the step edges of Au(111), forming small clusters and molecular chains. Adsorption of Dy@Cs2 on the edges is dominated by the fullerene-substrate interaction and presents various molecular orientations. At higher coverages, the Dy@Cs2 is found to form ordered islands consisting of small domains of equally oriented molecules. The Dy@Cs2 molecules in the islands prefer the adsorption configurations with the major C2 axis being approximately parallel to the surface of the substrate. Three preferable orientations of the Dy@Cs2 molecules are found in a two-dimensional hexagonal close packed overlayer. These observations are attributed to the interplay of the fullerene-substrate interaction and dipole-dipole interaction between the metallofullerenes. 展开更多
关键词 Endohedral metallofullerene Scanning tunneling microscopy Molecular orientation MONOLAYER
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Effect of crystal orientations and precipitates on corrosion behavior of Al-Cu-Li single crystals 被引量:3
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作者 Feng WEN Ji-qiang CHEN +5 位作者 Shuang HAN Zi-xiang ZHOU Shi-biao ZHONG Ying-hui ZHANG Wei-rong LI Ren-guo GUAN 《Transactions of Nonferrous Metals Society of China》 SCIE EI CAS CSCD 2022年第12期3887-3900,共14页
The effect of the crystal orientations and precipitates on the corrosion behavior of Al-Cu-Li single crystals was studied by scanning electron microscopy, transmission electron microscopy, optical microscopy, immersio... The effect of the crystal orientations and precipitates on the corrosion behavior of Al-Cu-Li single crystals was studied by scanning electron microscopy, transmission electron microscopy, optical microscopy, immersion testing in exfoliation corrosion solution, and electrochemical testing. The results show that the corrosion rates of different orientations of the aged Al-Cu-Li alloy increase in the order of (001) 1 phase deteriorated the corrosion resistance of the Al-Cu-Li alloy, and the degree of deterioration differed in different crystal plane orientations. The severe localized corrosion of the aged alloy propagates along the crystallography and extends along the {111}Alplane in the form of corrosion bands. 展开更多
关键词 aluminum alloys single crystal corrosion crystal orientation PRECIPITATES
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Effect of varying spatial orientations on build time requirements for FDM process: A case study 被引量:1
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作者 Sandeep Rathee Manu Srivastava +1 位作者 Sachin Maheshwari Arshad Noor Siddiquee 《Defence Technology(防务技术)》 SCIE EI CAS CSCD 2017年第2期92-100,共9页
In this research, effect of varying spatial orientations on the build time requirements for fused deposition modelling process is studied. Constructive solid geometry cylindrical primitive is taken as work piece and m... In this research, effect of varying spatial orientations on the build time requirements for fused deposition modelling process is studied. Constructive solid geometry cylindrical primitive is taken as work piece and modeling is accomplished for it. Response surface methodology is used to design the experiments and obtain statistical models for build time requirements corresponding to different orientations of the given primitive in modeller build volume. Contour width, air gap, slice height, raster width, raster angle and angle of orientation are treated as process parameters. Percentage contribution of individual process parameter is found to change for build time corresponding to different spatial orientations. Also, the average of build time requirement changes with spatial orientation. This paper attempts to clearly discuss and describe the observations with an aim to develop a clear understanding of effect of spatial variations on the build time for Fused Deposition Modelling process. This work is an integral part of process layout optimization and these results can effectively aid designers specially while tackling nesting issues. 展开更多
关键词 FUSED deposition modeling Spatial orientation PROCESS parameters Response Surface Methodology BUILD TIME
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厄瓜多尔Oriente盆地白垩系Napo组LU亚段沉积模式
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作者 韩立杨 孙雨 +3 位作者 张克鑫 闫百泉 张超前 杨国庆 《海洋地质前沿》 CSCD 北大核心 2024年第5期80-90,共11页
厄瓜多尔Oriente盆地北部白垩系Napo组LU亚段地层油气资源极其丰富,具有较大的油气勘探潜力,由于目前对LU亚段地层沉积模式认识不清晰,极大程度上限制了研究区进一步勘探开发。依据LU亚段岩芯观察、测井、成熟度分析以及镜下薄片等资料... 厄瓜多尔Oriente盆地北部白垩系Napo组LU亚段地层油气资源极其丰富,具有较大的油气勘探潜力,由于目前对LU亚段地层沉积模式认识不清晰,极大程度上限制了研究区进一步勘探开发。依据LU亚段岩芯观察、测井、成熟度分析以及镜下薄片等资料,通过岩芯岩性、结构等岩石学特征,沉积构造、生物遗迹化石、沉积韵律等沉积学特征,以及测井相标志认为,研究区LU亚段地层发育于潮汐作用为主的海陆过渡环境,并在前人研究基础上提出潮控河口湾与陆棚之间存在过渡带沉积,形成了潮控河口湾-过渡带-陆棚沉积体系,识别出潮汐水道、潮汐砂坝、砂坪、海绿石砂席、混合坪、陆棚泥和灰质滩共7种沉积微相,其中,优势储层相带为潮汐水道和潮汐砂坝,砂坪次之。建立研究区潮控河口湾-过渡带-陆棚沉积模式,以期对Oriente盆地白垩系Napo组油气勘探提供有利的科学依据。 展开更多
关键词 沉积模式 沉积微相 潮控河口湾 oriente盆地
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A Correlation Study between Motivation Orientations and Metacognitive Strategies in English Listening
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作者 余婷 《海外英语》 2016年第10期230-232,236,共4页
Based on learning motivation theory and metacognitive theory, the present study reports questionnaire surveys on correlation between motivation orientations and listening metacognitive strategies among 117 English maj... Based on learning motivation theory and metacognitive theory, the present study reports questionnaire surveys on correlation between motivation orientations and listening metacognitive strategies among 117 English majors. Findings suggest that: 1) English majors are mainly stimulated by instrumental motivation and show bias towards planning and evaluation strategy in listening comprehension; 2) there is a significant positive correlation between instrumental motivation and strategy of planning and evaluation; 3) significant difference between high motive group and low motive group only exists in planning and evaluation strategy. Therefore, teachers are encouraged to help students strengthen the training of listening metacognitive strategies form long-lasting motivation and promote listening proficiency as well as self-learning ability. 展开更多
关键词 MOTIVATION orientations metacognitive STRATEGIES ENGLISH LISTENING ENGLISH majors
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Preferred orientations of encapsulated C_(60) molecules inside single wall carbon nanotubes
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作者 姚震 刘然 +5 位作者 马凤仙 路双臣 田夫波 段德芳 崔田 刘冰冰 《Chinese Physics B》 SCIE EI CAS CSCD 2013年第7期369-376,共8页
A systematical study of the orientational behavior of C60 molecules in single wall carbon nanotubes (SWCNTs) with different chirality and diameter has been performed by using a model of an infinite long nanotube fil... A systematical study of the orientational behavior of C60 molecules in single wall carbon nanotubes (SWCNTs) with different chirality and diameter has been performed by using a model of an infinite long nanotube filled with two C60 (denoted as C60-1 and C60-2) molecules. We studied the preferred orientation of the C60-1 molecule when the neighboring C60-2 molecule was fixed at the pentagon, double-bond, and hexagon orientations respectively. Our results showed that the C60-1 molecule prefers the pentagon (hexagon) orientation when the tube diameter is smaller (larger) than 1.31nm (1.36nm). For the tube diameter in between, the preferred molecular orientation of C60-1 changes from pentagon to hexagon with the increasing tube diameter when the neighboring C60-2 molecule is fixed at the pentagon or double-bond orientation. A novel vertex orientation for the C60-1 molecule has been found when the C60-2 molecule is fixed at the hexagon orientation. 展开更多
关键词 peapod C60 NANOTUBE orientation
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Dependence of stresses on grain orientations in BCC polycrystalline films on substrates
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作者 张建民 张研 徐可为 《Chinese Physics B》 SCIE EI CAS CSCD 2005年第9期1862-1865,共4页
Most thin films have different thermal expansion coefficients from their substrates, thus thermal stresses will be introduced into the films when the temperature is changed during annealing and service. Calculations o... Most thin films have different thermal expansion coefficients from their substrates, thus thermal stresses will be introduced into the films when the temperature is changed during annealing and service. Calculations of these stresses for grains in various crystallographic orientations have been made for seven BCC transition metals Cr, Fe, Mo, Nb, Ta, V and W. Neglecting W, which is isotropic and the stresses are equiaxial and without grain orientation (hkl) dependence, the BCC metals may be grouped into two classes. In the first class (Cr, Mo, Nb and V), the (100)-oriented grains have the largest stresses, while the stresses σ1 and σ2 in other (hkl)-oriented grains decrease linearly with the increase of the angle between (hkl) and (100), and with σ1 〈 σ2 except in (100)- and (lll)-oriented grains. In the second class (Fe and Ta), on the contrary, the (100)-oriented grains have the lowest stresses, and the stresses σ1 and σ2 in other (hkl)-oriented grains increase linearly with the increase of the angle between (hkl) and (100), and with σ1 〉 σ2 except in (100)- and (111)-oriented grains. 展开更多
关键词 BCC metals stresses grain orientations CALCULATION
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Optimal Orientations of the Generalized Cycles
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作者 孙良 卜卿 《Journal of Beijing Institute of Technology》 EI CAS 2005年第3期332-335,共4页
Optimal orientations of the generalized cycles are studied. For a graph G, let D(G) be the family of the strong orientations of G,d(G)=min {d(D) D∈D(G) and ρ(G)=d(G)-d(G), whered(G) and d (D) are t... Optimal orientations of the generalized cycles are studied. For a graph G, let D(G) be the family of the strong orientations of G,d(G)=min {d(D) D∈D(G) and ρ(G)=d(G)-d(G), whered(G) and d (D) are the diameters of G and D respectively. Evaluate the value of ρ(G) is evaluated by reduction to absurdity when G is a generalized cycle Cn [Km], and a complete result is obtained. 展开更多
关键词 generalized cycle DIAMETER strong orientation
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Orientations of Rare-earth-containing Heteropolyoxometalates with Different Sizes in the Interlayer of Synthetic Multibilayer Films
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作者 Yong Hui WANG Xin Long WANG +1 位作者 Chang Wen HU En Bo WANG 《Chinese Chemical Letters》 SCIE CAS CSCD 2002年第9期887-890,共4页
Three rare-earth-containing heteropolyoxometalates with different sizes, Na9[Eu(W5 O18)2], K13[Eu(SiW11O39)2], and K17[Eu(P2W17O61)2], have been incorporated by self-assembly into the interlayer of synthetic multibila... Three rare-earth-containing heteropolyoxometalates with different sizes, Na9[Eu(W5 O18)2], K13[Eu(SiW11O39)2], and K17[Eu(P2W17O61)2], have been incorporated by self-assembly into the interlayer of synthetic multibilayer films of dimethyldioctadecylammonium chloride and exhibited different orientations. 展开更多
关键词 Rare-earth-containing heteropolyoxometalate synthetic multibilayer film DODA orientation.
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The preferences of orientations between the pairs of amino acids
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作者 陈颖 王骏 王炜 《Chinese Physics B》 SCIE EI CAS CSCD 2007年第3期868-875,共8页
In this work, we make an investigation on the preferences of orientations between amino acids using the orientation defined based on the local geometry of the amino acids concerned. It is found that there are common p... In this work, we make an investigation on the preferences of orientations between amino acids using the orientation defined based on the local geometry of the amino acids concerned. It is found that there are common preferences of orientations (70°, 30°, 140°) and (110°, 340°, 100°) for various pairs of amino acids. Different side chains may strengthen or weaken the common preferences, which is related to the effect of packing. Some amino acids having specific local flexibility may possess some preferences of orientations besides the common ones, such as (10°, 280°, 210°). Another analysis on the pairs of the amino acids with different secondary-structure preferences shows that the directional interaction may affect the distribution of orientation more effectively than the packing or local flexibility. All these results provide us some insight of the organization of amino acids in protein, and their relation with some related interactions. 展开更多
关键词 native structure of protein preferences of orientation preferences of secondary structures
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Length of the Longest Path and Diameter in Orientations of Graphs
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作者 Bing Zhou 《Open Journal of Discrete Mathematics》 2017年第2期65-70,共6页
We say that a parameter p of directed graphs has the interval property if for every graph G?and orientations of G, p can take every value between its minimum and maximum values. Let &lambda;be the length of the lo... We say that a parameter p of directed graphs has the interval property if for every graph G?and orientations of G, p can take every value between its minimum and maximum values. Let &lambda;be the length of the longest directed path. A question asked by C. Lin in [1] is equivalent to the question of whether &lambda;has the interval property. In this note, we answer this question in the affirmative. We also show that the diameter of directed graphs does not have the interval property. 展开更多
关键词 Directed GRAPHS Graph orientation INTERVAL Property Longest PATH PATH LENGTH DIAMETER
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Minimum Diameter Orientations of K_m∨
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作者 缪小燕 孙志人 《Chinese Quarterly Journal of Mathematics》 CSCD 北大核心 2007年第3期359-363,共5页
For a graph G, let D denote an orientation of G having minimum diameter. Define f(G) =diamD. In this paper, we concentrate on exploring the minimum diameter of Km ∨ Kn(m ≥ 1, n ≥ 1). Some special cases are know... For a graph G, let D denote an orientation of G having minimum diameter. Define f(G) =diamD. In this paper, we concentrate on exploring the minimum diameter of Km ∨ Kn(m ≥ 1, n ≥ 1). Some special cases are known: f(Km ∨ Kn) = ∞, 2, 3, where m = landn ≥ 1, m = 2 or m ≥ 4 andn = 1, m=3 and n = 1, respectively. So we only consider the case when m ≥ 2 and n ≥ 2. The following results are obtained. (1) f(Km ∨ Kn) = 3, where m = 2, 3, n ≥ 2 and m = n = 4. (2) f(Km ∨ Kn) = 2, m where m ≥ 5 andmisodd, 2 ≤ n ≤ (m[m/2])-m. (3) f(Km ∨ Kn) = 2, whereto ≥ 4 and m≡ 0(rood4), 2 ≤ n ≤ (m m/2)-(m/2+1). (4) ](Km ∨ Kn) = 2, where m ≥ 6 and m ≡ 2(mod4), 2 ≤ n ≤ (m m/2)-m/2. (5)/(Km ∨ Kn) = 3, where m ≥ 4, n 〉 (m[m/2]). 展开更多
关键词 minimum diameter orientATION containment-free
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Evaluation of elastic-viscoplastic self-consistent models for a rolled AZ31B magnesium alloy under monotonic loading along five different material orientations and free-end torsion
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作者 Xianyun Zhu Yuqian Wang +2 位作者 Luiz Carneiro Huamiao Wang Yanyao Jiang 《Journal of Magnesium and Alloys》 SCIE EI CAS CSCD 2023年第4期1264-1275,共12页
Comprehensive experiments including monotonic tension and monotonic compression of specimens taken from a rolled AZ31B Mg thick plate along five different material orientations with respect to the rolled direction(RD)... Comprehensive experiments including monotonic tension and monotonic compression of specimens taken from a rolled AZ31B Mg thick plate along five different material orientations with respect to the rolled direction(RD),and free-end torsion of a tubular specimen machined along the thickness direction(ND)were conducted.The experimental results were used to evaluate an elastic-viscoplastic self-consistent model with the consideration of twinning and detwinning(EVPSC-TDT)on magnesium(Mg)alloys.The EVPSC-TDT model provides stress-strain curves and the hardening rates in close agreement with the experimental results of all the 11 loading cases.The model adequately predicts the textures after fracture of all the 11 loading cases and the evolutions of tension twins with increasing strains for tension in the ND,compression in the RD,and torsion along the ND.The Swift effect was observed in the experiment and was properly simulated by the model. 展开更多
关键词 Magnesium alloy Crystal plasticity TWINNING Material orientation
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Relative Molecular Orientations in Organic Optoelectronic Films Probed via Polarization-Selected UV/IR Mixed Frequency Ultrafast Spectroscopy
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作者 Chengzhen Shen Jie Peng +4 位作者 Jianxin Guan Chuangqing Hao Zhihao Yu Hong Jiang Junrong Zheng 《Chinese Journal of Chemical Physics》 SCIE EI CAS CSCD 2022年第1期95-103,I0013,I0014,I0063,共12页
Molecular packing patterns are crucial factors determining electron/energy transfer processes that are critical for the optoelectronic properties of organic thin film devices.Herein,the polarization-selective ultravio... Molecular packing patterns are crucial factors determining electron/energy transfer processes that are critical for the optoelectronic properties of organic thin film devices.Herein,the polarization-selective ultraviolet/infrared(UV/IR)mixed frequency ultrafast spectroscopy is applied to investigate the relative molecular orientations in two organic thin films of 7-(diethylamino)coumarin-3-carboxylic acid(DEAC)and perylene.The signal anisotropy changes caused by intermolecular energy/electron transfers are utilized to calculate the cross angles between the electronic transition dipole moment of the donor and the vibrational transition dipole moments of the acceptor,yielding the relative orientation between two adjacent molecules.Using this method,the relative orientation angle in DEAC film is determined to be 53.4°,close to 60°of its single crystalline structure,and that of the perylene film is determined to be 6.2°,also close to-0.2°of its single crystalline structure.Besides experimental uncertainties,the small difference between the angles determined by this method and those of single crystals also results from the fact that the thin film samples are polycrystalline where some of the molecules are amorphous. 展开更多
关键词 OPTOELECTRONICS Relative molecular orientations Organic films
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Effect of crystallographic orientations on transport properties of methylthiol-terminated permethyloligosilane molecular junction
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作者 Ming-Lang Wang Bo-Han Zhang +3 位作者 Wen-Fei Zhang Xin-Yue Tian Guang-Ping Zhang Chuan-Kui Wang 《Chinese Physics B》 SCIE EI CAS CSCD 2022年第7期516-523,共8页
The understanding of the influence of electrode characteristics on charge transport is essential in the field of molecular electronics.In this work,we investigate the electronic transport properties of molecular junct... The understanding of the influence of electrode characteristics on charge transport is essential in the field of molecular electronics.In this work,we investigate the electronic transport properties of molecular junctions comprising methylthiolterminated permethyloligosilanes and face-centered crystal Au/Ag electrodes with crystallographic orientations of(111)and(100),based on the ab initio quantum transport simulations.The calculations reveal that the molecular junction conductance is dominated by the electronic coupling between two interfacial metal–S bonding states,which can be tuned by varying the molecular length,metal material of the electrodes,and crystallographic orientation.As the permethyloligosilane backbone elongates,although theσconjugation increases,the decreasing of coupling induced by the increasing number of central Si atoms reduces the junction conductance.The molecular junction conductance of methylthiol-terminated permethyloligosilanes with Au electrodes is higher than that with Ag electrodes with a crystallographic orientation of(111).However,the conductance trend is reversed when the electrode crystallographic orientation varies from(111)to(100),which can be ascribed to the reversal of interfacial coupling between two metal–S interfacial states.These findings are conducive to elucidating the mechanism of molecular junctions and improving the transport properties of molecular devices by adjusting the electrode characteristics. 展开更多
关键词 molecular electronics crystallographic orientations non-equilibrium Green's function
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