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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

Numerical Simulation and Shrinkage Defects Prediction of a Turbine Blade Investment Casting

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:

Ion sputter erosion in metallic glass-A response to "Comment on: Homogeneity of Zr(64.13)Cu(15.75)Ni(10.12)Al(10) bulk metallic glass" by L-Y. Chen, Y-W. Zeng, Q-P. Cao, B-J. Park, Y-M. Chen, K. Hono, U. Vainio, Z-L. Zhang, U. Kaiser, X-D. Wang, and J-Z Jiang J. Mater. Res. 24, 3116 (2009)

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

Broer-Kaup-Kupershmidt方程的新精确解

杨立娟 , 杨琼芬 , 杜先云

量子电子学报 doi:10.3969/j.issn.1007-5461.2012.02.003

CK方法是求解非线性发展方程的一种有效的直接方法.利用推广的CK方法,求得(2+1)维Broer-Kaup-Kupershmidt方程的Backlund公式,从而获得方程的大量新的精确解,推广了Xu和Zhang的结果.

关键词: 非线性发展方程 , Broer-Kaup-Kupershmidt方程 , 精确解 , CK方法 , Backlund变换

Three-dimensional (3D) Ising universality in magnets and critical indices at fluid-fluid phase transition

Phase Transitions

Experimental data for critical exponents in some magnetic materials are compared with recent theoretical results on the three-dimensional (3D) Ising model, as derived by one of us (ZDZ) based on two conjectures [Z.D. Zhang, Conjectures on the exact solution of three-dimensional (3D) simple orthorhombic Ising lattices, Phil. Mag. 87 (2007), pp. 5309-5419]. It is found that critical exponents in some bulk magnetic materials indeed form a 3D Ising universality. Our attention is then focused on the critical indices at fluid-fluid phase transition. We suggest to use Zhang's exponent = 3/8 to fit the experimental data over the wider asymptotic region near the critical point of a fluid-fluid phase transition. The 3D Ising universality should exist for critical indices in a certain class of magnets and at fluid-fluid phase transition.

关键词: magnetically ordered materials;fluid-fluid;phase transitions;order-disorder effects;ferromagnetic curie temperature;liquid critical phenomena;x-ray-scattering;critical exponents;critical-point;coexistence;curves;binary-solutions;ionic-solutions;behavior;equation

Response to the Comment on 'Conjectures on exact solution of three-dimensional (3D) simple orthorhombic Ising lattices'

Philosophical Magazine

The error of Equation (15b) in my article [Z.D. Zhang, Phil. Mag. 87 (2007) p.5309] in the application of the Jordan-Wigner transformation does not affect the validity of the putative exact solution, since the solution is not derived directly from that equation. Other objections of Perk's comment [J.H.H. Perk, Phil. Mag. 89 (2009) p.761] are the same as those in Wu et al.'s comments [F.Y. Wu et al., Phil. Mag. 88 (2008) p.3093; p.3103], which do not stand on solid ground and which I have sought to refute in my previous response [Z.D. Zhang, Phil. Mag. 88 (2008) p.3097]. The conjectured solution can be utilized to understand critical phenomena in various systems, whereas the conjectures are open to rigorous proof.

关键词: 3D Ising model;exact solution;conjecture;critical phenomena;ferromagnetism;magnetic phase transition;model;analyticity

不同掺杂的钇系-123薄膜磁通特性

张鹰子 , 王志 , 向建勇 , 闻海虎

低温物理学报 doi:10.3969/j.issn.1000-3258.2005.z1.087

我们在磁场中分别测量了最佳掺杂的YBa2Cu3O7-δ、钙0.2掺杂的Y1-xCaxBa2Cu3O7-δ及钙0.5掺杂的Pr1-xCaxBa2Cu3O7-δ薄膜的电阻温度关系.利用最近Zhang et al. [Phys. Rev. B 71(2005), 052502 ]提出的热激活能的分析方法对薄膜的磁通特性进行了分析、比较与讨论.

关键词: Y-123薄膜 , 涡旋特性 , 激活能

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