Hui Zhang Shaoqing Wang
材料科学技术（英文）
The structural stability of the intermetallics AlTi3, Al2Ti, Al3Ti4 and Al3Ti in the Al-Ti system has been investigated using density functional theory (DFT) and density functional perturbation theory (DFPT). The calculated ground-state convex hull is in agreement with the experimental researches. Al3Ti4 (hP7) is metastable at 0 K and may be stabilized as the temperature increases due to the effects of the vibration entropy. For Al2Ti, r-Al2Ti is stable at 0 K and h-Al2Ti is stabilized by the vibration entropy at high temperatures. Al3Ti (tI16) is unstable considering vibration effects and Al3Ti (tI8) is the most stable structure at 0 K.
关键词:
First-principles
,
Al-Ti
,
振动
,
晶体结构
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
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
周萧明
,
胡更开
复合材料学报
doi:10.3321/j.issn:1000-3851.2004.06.026
提出了预测复合材料非线性电位移和电场强度关系的一种解析方法,该方法基于各向材料的割线介电常数,将非线性问题转化成一系列线性问题来求解.该方法适用于任意各向异性复合材料和组分材料的非线性性质,而常用的Stroud和Hui的模型只适用于各向同性复合材料和组分材料的弱线性.证明了本文方法具有Ponte Castaneda提出的变分结构.计算结果表明,当基体非线性较小时,本文模型的预测与Stroud和Hui的模型一致,但当基体非线性系数增大时,本文模型能给出合理的预测结果,而Stroud和Hui的模型则会超出基体和夹杂的性能范围.
关键词:
复合材料
,
介电常数
,
非线性
,
割线方法
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
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
