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
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
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
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
程杰锋
,
唐广波
,
刘正东
钢铁研究学报
选取了现有典型的C-Mn钢相变过程的物理冶金模型,包括5组孕育期模型、7组相变动力学方程模型、5组相变后铁素体晶粒尺寸模型.利用自行开发的组织性能预报系统软件模拟计算了在3组实际冷却工艺条件下各模型的奥氏体转变过程,并对各模型进行了评价.结果表明,对于所设定的成分和工艺条件,适用性较好的孕育期模型是Kwon所提出的模型;适用性较好的动力学方程模型是Liu、Donnay和Sun所提出的模型;适用性较好的铁索体晶粒尺寸模型是Hodgson所提出的模型.
关键词:
孕育期
,
相变
,
适用性分析
