Journal of Physics and Chemistry of Solids
The layered ternary ceramics Ti3SiC2 and Ti3AlC2 are isostructural and can form Ti3Si1-xAlxC2 solid solutions combining the advanced properties of both compounds [H.B. Zhang, Y.C. Zhou, Y.W. Bao, M.S. Li, Improving the oxidation resistance of Ti3SiC2 by forming a Ti3Si0.90Al0.1C2 solid solution, Acta Mater. 52 (2004) 3631-3637; E.D. Wu, J.Y. Wang, H.B. Zhang, Y.C. Zhou, K. Sun, Y.J. Xue, Neutron diffraction studies of Ti3Si0.9Al0.1C2 compound, Mater. Lett. 59 (2005) 2715-2719; J.Y. Wang, Y.C. Zhou, First-principles study of equilibrium properties and electronic structure of Ti3Si0.75Al0.25C2 solid solution, J. Phys.: Condens. Matter 15 (2003) 5959-5968; Y.C. Zhou, J.X. Chen, J.Y. Wang, Strengthening of Ti3AlC2 by incorporation of Si to form Ti3Al1-xSixC2 solid solutions, Acta. Mater. 54 (2006) 1317-1322]. In the present work, the solid solutions of Ti3Si1-xAlxC2 (x = 0, 0.25, 0.33, 0.5, 0.67, 0.75, 1) are investigated by first-principle calculations based on pseudo-potential plan-wave method within the density functional theory framework. The results show that as Al content increases in the solid solution, all the bonds have weakened to certain extents, which lead to an unstable structure both energetically and geometrically. The calculated results are compared and discussed with the reported data for the Ti3Si1-xAlxC2 solid solutions. (c) 2007 Elsevier Ltd. All rights reserved.
关键词:
ceramics;ab initio calculations;electronic structure;electrical;conductivity;oxidation behavior;mechanical-properties;ti3sic2;temperature;ti3alc2;air;si
Jing TIAN
,
Xiang XUE
,
Yuebing ZHANG
,
Yalong GAO
,
Luzhi LIU
,
Qin SUN
,
Shiyou YUAN
材料科学技术（英文）
By adopting the solid modeling software SoldEdge and the enmeshment software SRIFCast as the pre-processing platform, a Ni based alloy turbine blade was three-dimensionally modeled and automatically enmeshed. A software code for numerical simulation of fluid flow and heat transfer was developed. The Xue criterion and Niyama criterion were used to predict the position of the shrinkage defects occurring in the solidification processes of the turbine blade. The results showed that both Xue and Niyama criteria could precisely predict the shrinkage defects in the Ni based alloy turbine blade. This indicates that numerical simulation is a significant tool in improving casting quality.
关键词:
Journal of Materials Research
The morphology of the dark and bright regions observed by transmission electron microscopy for the Zr(64.13)Cu(15.75)Ni(10.12)Al(10) bulk metallic glass strongly depends on the ion beam parameters used for ion milling. This indicates that the ion beam could introduce surface fluctuation to metallic glasses during ion milling.
关键词:
room-temperature
材料科学技术（英文）
The effect of interstitial hydrogen on the cohesion of the Al Sigma=11(113) grain boundary (GB) is investigated based on the thermodynamic model of Rice-Wang using the first-principles density function calculation. The results indicate that interstitial H behaves as an embrittler from "strengthening energy" analysis. The reduced GB cohesion due to the presence of H at the GB is attributed to the low affinity between H and Al, and the weakened bonding of Al atomic pairs perpendicular to GB plane.
关键词:
hydrogen;grain boundary;Al-Mg alloys;pseudopotentials;1st-principles
Xiaoguang LIU
,
Xiaowei WANG
材料科学技术（英文）
The effect of interstitial hydrogen on the cohesion of the Al ∑=11(113) grain boundary (GB) is investigated based on the thermodynamic model of Rice-Wang using the first-principles density function calculation. The results indicate that interstitial H behaves as an embrittler from "strengthening energy" analysis. The reduced GB cohesion due to the presence of H at the GB is attributed to the low affinity between H and Al, and the weakened bonding of Al atomic pairs perpendicular to GB plane.
关键词:
Hydrogen
,
null
,
null
赵洁
,
姚秉华
,
冯逸晨
功能材料
采用共沉淀法制备BiNbO4纳米棒。利用X射线粉末衍射仪（XRD）、透射电镜（TEM）、紫外-可见漫反射光谱（UV-Vis DRS）和热重分析（TG/DTA）对其结构、形貌和性质进行表征,并通过紫外-可见分光光度计分析BiNbO4纳米棒光降解罗丹明B来研究其光催化活性。结果表明以五氧化二铌和五水硝酸铋为原料制备得到正交相结构的BiNbO4纳米棒;BiN-bO4纳米棒具有较高的光催化活性,在紫外光下,pH值=3.05,催化剂用量为2g/L时能够有效地降解罗丹明B,降解率受到光源、催化剂浓度和溶液pH值的影响较大。
关键词:
共沉淀法
,
BiNbO4纳米棒
,
光催化
杨飒
,
郑志硕
量子电子学报
doi:10.3969/j.issn.1007-5461.2015.03.005
针对尺度不变特征变换(Scale-invariant feature transform,SIFT)算法在关键点特征描述向量阶段计算复杂并且维数较高的现象,提出了一种基于压缩感知理论的SIFT算法.通过压缩感知理论的稀疏特征表示方法,对SIFT关键点特征向量进行提取,将高维梯度导数向量降到低维稀疏特征向量,降低了关键点描述向量维度.采用欧式距离作为关键点的相似性度量, Best-Bin-First(BBF)数据结构避免穷举,使数据的运算量大为减少.实验结果表明,新算法对存在仿射变换的医学图像配准性能优于传统SIFT算法,与当前改进型的SIFT算法相比,本文算法的实时性明显增强.
关键词:
图像处理
,
图像配准
,
尺度不变特征变换
,
特征提取
,
稀疏随机投影
李伟国
,
祁超
,
刘立岩
,
赵大庆
应用化学
doi:10.3969/j.issn.1000-0518.2005.11.003
分别研究了二乙三胺五乙酸(DTPA)及2种衍生物二乙三胺五乙酸-双二甲酰胺(DTPA-BDMA)和二乙三胺五乙酸-双(异烟肼)(DTPA-BIN)对乳酸脱氢酶活性及酶促反应动力学的影响.结果表明,它们均可以抑制脱氢酶的活性,其抑制类型为竞争性的抑制作用,抑制常数分别为3.37、7.41、8.52μmol/L.紫外差谱结果表明,DTPA及其衍生物可以和酶分子作用,其羧基部分被包埋到分子内部,在酶分子的结合部位存在芳香族的氨基酸残基.DTPA与脱氢酶作用后使酶分子中的色氨酸荧光强度减弱,对酪氨酸的荧光没有明显影响.
关键词:
二乙三胺五乙酸
,
乳酸脱氢酶
,
酶学动力学
,
紫外差谱
,
荧光光谱
