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
高诚
,
胥蕊娜
,
陈黎
,
姜培学
工程热物理学报
格子Boltzmann方法(LBM)在计算复杂结构物理模型时具有独特优势并在模拟两相流动过程中能够高效清晰捕捉相界面.本文介绍了基于Shan-Chen多相模型的格子Boltzmann方法的理论成果以及基于二氧化碳封存的超临界两相流的模拟研究.结果表明,Shan-Chen模型在模拟两相流时符合Laplace定律,且两相层流时的速度分布和相渗曲线均与理论值吻合.二氧化碳封存过程中,较大的注入速率在提高二氧化碳残余俘获量的同时会降低其化学俘获量.
关键词:
二氧化碳封存
,
超临界两相流
,
Shan-Chen模型
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
黄桥高
,
潘光
功能材料
doi:10.3969/j.issn.1001-9731.2015.10.005
润湿性对固体表面上液体的各种动力学行为具有重要影响，疏水表面的特殊润湿性是其在减阻、降噪、防污等领域有着广泛应用前景的根本原因。基于Shan-Chen模型的格子Boltzmann方法对疏水表面润湿性进行数值模拟，获得了材料属性和微形貌对疏水表面润湿性的影响规律。研究表明，要使疏水表面处于 Cassie-Baxter 润湿状态，微形貌高度必须大于某一临界值，而当疏水表面一旦处于 Cassie-Baxter 润湿状态后，继续增加微形貌高度也不会提高其疏水性能；疏水表面的表观接触角随气液界面分数先增大后减小，且存在一个最佳的气液界面分数使表观接触角达到最大。
关键词:
疏水表面
,
格子Boltzmann方法
,
材料属性
,
微形貌
,
润湿性
Physical Review B
By use of the linear-combination-of-atomic-orbital (LCAO) method for a cluster model, we studied the electronic structure of gamma-from Sigma 11 [1 (1) over bar0](11 (3) over bar) grain boundary doping with N and Mn atoms. The effect of the segregation on the cohesion of the grain boundary is investigated based on the Rice-Wang thermodynamic model. It is found that N could not only largely enhance the cohesion of the grain boundary but also eliminate the detrimental effect of Mn. The cosegregation effect of Mn and N on the cohesion of the grain boundary depends on where they segregate. Nitrogen could be reliably used in alloyed steels as an efficient strengthening element.
关键词:
electronic-structure;phosphorus segregation;stainless-steel;embrittlement;austenite;nitrogen;boron;impurities;fracture;metals
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
魏洪亮
,
杨晓光
,
于慧臣
材料工程
doi:10.3969/j.issn.1001-4381.2005.04.011
针对涡轮盘用GH4169合金开展了高温下单调拉伸、对称循环及非对称循环的实验工作,结果表明,该材料具有比较明显的循环软化和平均应力松弛特性.采用带Ohno/Wang修正的Chaboche粘塑性理论本构方程,对其表现出的复杂力学现象进行本构建模,介绍了Levenberg-Marquadt非线性优化算法,结合材料实验数据并通过该算法识别了本构方程参数,将本构方程通过用户子程序嵌入到有限元软件ABAQUS中,对GH4169合金的上述实验现象进行了数值模拟,计算曲线与实验曲线取得了较好的一致性.
关键词:
循环软化
,
平均应力松弛
,
本构方程
,
参数识别
