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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

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

Improved Nonlinear Equation Method for Numerical Prediction of Jominy EndQuench Curves

SONG Yuepeng , LIU Guoquan , LIU Shengxin , LIU Jiantao , FENG Chengming

钢铁研究学报(英文版)

Without considering the effects of alloying interaction on the Jominy endquench curves, the prediction results obtained by YU Baihai′s nonlinear equation method for multialloying steels were different from those experimental ones reported in literature. Some alloying elements have marked influence on Jominy endquench curves of steels. An improved mathematical model for simulating the Jominy endquench curves is proposed by introducing a parameter named alloying interactions equivalent (Le). With the improved model, the Jominy endquench curves of steels so obtained agree very well with the experimental ones.

关键词: Jominy endquench curve;nonlinear equation method;alloying interaction parameter;computer simulation

1998 COMPREHENSIVE TABLE OF CONTENTS

中国腐蚀与防护学报

N。1Atmospheric Corrosivlty for Steels………………………………………………… .LIANG Caideng HO[I i。-tat(6)Caustic Stress Corrosion Cr。king of Alloy 800 Part 2.The Effect of Thiosul执e……………………………………… KONG De-sheng YANG Wu ZHAO Guo-zheng HUANG De.ltL。ZHANG Yu。。he CHEN She。g-bac(13)SERS slid E16CttOCh6iniC81 Stlldy Of Illhibit1Oli M6ch&tllsth Of ThlollY68 Oil ITOll ID H....

关键词:

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

三维晶粒长大速率方程的大尺度Potts模型Monte Carlo仿真验证

王浩 , 刘国权 , 秦湘阁

金属学报

采用Potts模型Monte Carlo方法对3种现存的三维个体晶粒长大速率拓扑依赖性 方程进行了仿真验证. 结果表明, Rivier速率方程认为晶粒 体积变化率dVf/dt与晶粒面数f成线性关系, 与仿真 结果明显不符, 不适用于描述三维晶粒长大过程的动力 学. 当晶粒面数f≥8时, Yu-Liu速率方程和 MacPherson-Srolovitz速率方程均与仿真结果很好吻合, 表明这两者均可以用来定量描述三维晶粒长大过程的动力学;当 f<8时, 这两个方程均与仿真结果有显著差异.

关键词: 三维晶粒长大 , topology-dependent grain growth rate equation

三维晶粒长大速率方程的大尺度Potts模型Monte Carlo仿真验证

王浩 , 刘国权 , 秦湘阁

金属学报 doi:10.3321/j.issn:0412-1961.2008.01.003

采用Potts模型Monte Carlo方法对3种现存的三维个体晶粒长大速率拓扑依赖性方程进行了仿真验证.结果表明,Rivier速率方程认为晶粒体积变化率dVf/dt与晶粒面数,成线性关系,与仿真结果明显不符,不适用于描述三维晶粒长大过程的动力学.当晶粒面数f≥8时,Yu-Liu速率方程和MacPherson-Srolovitz速率方程均与仿真结果很好吻合,表明这两者均可以用来定量描述三维晶粒长大过程的动力学;当f<8时,这两个方程均与仿真结果有显著差异.

关键词: 三维晶粒长大,拓扑依赖性长大速率方程,Potts模型,Monte Carlo仿真

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