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First-principle study of electronic properties of Ti3Si1-xAlxC2 solid solutions

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

LOCAL-STRUCTURE OF THE AXIAL FE3+ CENTER IN THE K+ SITE OF A KTAO3 CRYSTAL

Physical Review B

In order to understand the unusually large value of zero-field splitting D for the axial Fe3+ center in a KTaO3 crystal, Zhou made two assumptions in his recent report [Phys. Rev. B 42, 917 (1990)]. In this Comment we will show that his assumption II is qualitatively reasonable, whereas assumption I is unnecessary and doubtful.

关键词: electric-field;srcl2

CFRP双剪单钉连接接头强度分析

崔海涛 , 温卫东

宇航材料工艺 doi:10.3969/j.issn.1007-2330.2004.04.011

双剪连接接头是复合材料结构连接设计的主要环节.针对T300/KH304复合材料层合板的双剪连接形式,分析了单钉连接情况下的接头强度,并采用Yamada-Sun准则预测了该层合板结构双剪连接接头的破坏载荷.结果表明:该接头的破坏模式主要呈现为挤压破坏;Yamada-Sun准则可以较好地预测该结构的破坏载荷;所预测的接头的破坏载荷及破坏模式,试验结果与数值分析结果比较一致.

关键词: 复合材料层合板 , 双剪连接接头 , 强度分析 , 有限元法

SYNTHESIS OF TiN FILM WITH ION BEAM ENHANCED DEPOSITION AND ITS PROPERTIES

ZHOU Jiankun LIU Xianghuai CHEN Youshan WANG Xi ZHENG Zhihong HUANG Wei ZOU Shichang Shanghai Institute of Metallurgy , Academia Sinica , Shanghai , China

金属学报(英文版)

The TiN films were synthesized with an alternate process of depositing titanium from a E-gun evaporation source and 40 keV N~+ bombarding onto the target.It is shown from the composi- tion analysis and structure investigations using RBS,AES,TEM,XPS and X-ray diffraction spectrum that the formed fihns are mainly composed of TiN phase with grain size of 30—40 nm and without preferred orientation,the nitrogen content in the film is much less than that in case without N~+ bombarding,and an intermixed region about 40 nm thick exists between the film and the substrate.The films exhibt high microhardness and low friction. ZHOU Jiankun,Ion Beam Laboratory,Shanghai Institute of Metallurgy,Academia Sinica, Shanghai 200050,China

关键词: TiN film , null

基于遗传算法的磁流变阻尼器模型参数识别

周晓宏 , 刘红军 , 刘鹏

功能材料

优化技术是一种以数学为基础,可用来求解各种工程问题最优解的应用技术.本文利用磁流变阻尼器动态特性数据,采用遗传算法进行阻尼器模型参数识别优化过程,最终将得到的磁流变阻尼器模型参数用于土木工程结构振动控制研究.已建立的磁流变阻尼器的动力特性将在不同的电场强度和变化的位移幅度下进行测试,可以得到在不同位移和速度下恢复力的滞回曲线,建立Bouc-Wen模型.把根据试验得到的滞回曲线和使用遗传算法对模型参数进行优化的结果进行比较可知,这种模型的参数可以以十分小的误差得到优化.

关键词: 遗传算法 , 阻尼器 , 参数识别

曳力和湍流对超临界水流化床传热特性的影响

吕友军 , 董旭斌 , 张天宁

工程热物理学报

本文采用基于颗粒动力学的欧拉双流体模型,对比研究了曳力和湍流对超临界水流化床传热特性的影响,选取了Gidaspow、Syamlal-O'Brien和Wen-Yu三种曳力模型以及标准κ-ε、RNG κ-ε、Realizable κ-ε湍流模型三种高Re数湍流模型及低Re数κ-ε湍流模型.研究结果表明,在三种曳力模型中,Gidaspow曳力模型在超临界水流化床中更为适用;对于所采用的四种κ-ε湍流模型,利用三种高雷诺数湍流模型模拟所得床层与壁面间传热系数基本一致且大于采用低雷诺数模型模拟所得传热系数,而综合考虑,RNGκ-s湍流模型更适于超临水流化床传热特性的研究.

关键词: 超临界水流化床 , 曳力 , 湍流 , 传热

云南高钛渣流态化氯化冷态模型数值模拟

朱奎松 , 刘松利 , 芶淑云 , 王梁

钢铁钒钛 doi:10.7513/j.issn.1004-7638.2017.02.005

基于欧拉-双流体模型和流态化氯化临界流化速度经验公式,结合云南高钛渣物性参数,研究了其流态化氯化的初始流化速度下高钛渣流态化氯化特性、气泡运动对床层的扰动、气泡大小与分布板位置关系.研究结果表明:Grace方程能准确预测B类颗粒窄粒径的高钛渣流态化氯化气泡行为,Wen-Yu方程预测的初始流化速度下乳相和气泡出现时间延后;完全流化速度下,通过上升、合并长大、破裂过程,在分布板位置形成气泡;通过钛渣固体矢量图得出,整个床层以气泡为分界,气泡上升对上、下部颗粒的流动产生影响,导致床层不均匀.

关键词: 四氯化钛 , 高钛渣 , 氯化 , 流化床 , 数值模拟 , 流动特性

高压下合成气层流火焰传播特性的实验研究

周镇 , 艾育华 , 孔文俊

工程热物理学报

本文利用双腔泄压式定压燃烧弹,研究了高压下典型IGCC合成气的层流火焰传播特性,得到了不同压力(0.1~1 MPa)和不同当量比下(0.6~3.0)合成气的层流火焰传播速度和Markstein长度.实验结果表明,层流火焰传播速度随当量比先增加后减少,随压力的增加而减小.Davis和Sun机理能较好地预测高压下合成气层流火焰的传播速度.Markstein长度随当量比的增加而增加,随压力的增加而减小.

关键词: 合成气 , 球形火焰 , 层流火焰传播速度 , Markstein长度

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