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不锈钢表面铝涂层中Fe—Al金属间化合物的第一性原理计算
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作者 柳翊翔 侯祥 郭宁 《中国科技论文在线精品论文》 2023年第4期494-501,共8页
本文采用第一性原理计算方法研究了不锈钢表面铝涂层中Fe_(2)Al_(5)和FeAl_(3)的化学稳定性、电子结构、弹性性质及各向异性。形成能和结合能的计算结果表明Fe_(2)Al_(5)和FeAl_(3)都是热力学稳定相,但Fe_(2)Al_(5)的相结构稳定性强于Fe... 本文采用第一性原理计算方法研究了不锈钢表面铝涂层中Fe_(2)Al_(5)和FeAl_(3)的化学稳定性、电子结构、弹性性质及各向异性。形成能和结合能的计算结果表明Fe_(2)Al_(5)和FeAl_(3)都是热力学稳定相,但Fe_(2)Al_(5)的相结构稳定性强于FeAl_(3),在涂层中也更容易形成。态密度、赝能隙、布居分析结果表明两者的成键特征都主要为金属键和共价键,但FeAl_(3)的共价键特征强于Fe_(2)Al_(5)。弹性常数和各向异性计算结果表明Fe_(2)Al_(5)和FeAl_(3)的弹性常数符合力学稳定条件且都为脆性相。普遍各向异性计算结果表明Fe_(2)Al_(5)的整体各向异性高于FeAl_(3)。通过弹性常数绘制的单晶体模量的三维表面图表明Fe_(2)Al_(5)和FeAl_(3)的体模量各向异性程度微小。 展开更多
关键词 计算物理学 Fe—Al金属间化合物涂层 Fe_(2)Al_(5) feal_(3) 第一性原理计算
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3D morphological evolution and growth mechanism of proeutectic FeAl_(3) phases formed at Al/Fe interface under different cooling rates 被引量:1
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作者 Naifang Zhang Qiaodan Hu +3 位作者 Zongye Ding Wenquan Lu Fan Yang Jianguo Li 《Journal of Materials Science & Technology》 SCIE EI CAS CSCD 2022年第21期83-93,共11页
The 3D morphologies and growth mechanisms of proeutectic FeAl_(3) at the Al/Fe interface under different cooling rates were studied by synchrotron X-ray tomography.With increasing cooling rate,FeAl_(3) crystals develo... The 3D morphologies and growth mechanisms of proeutectic FeAl_(3) at the Al/Fe interface under different cooling rates were studied by synchrotron X-ray tomography.With increasing cooling rate,FeAl_(3) crystals developed from faceted polygonal prism,plates with flat surface,thin ribbon-like with periodic undulating surface to non-faceted rods with radial dendrites in cross section,indicating a gradual interface growth mode transition from two-dimensional layer growth to continuous growth.At a higher cooling rate,twinning mechanism plays a leading role in the formation and growth of FeAl_(3).A link between the morphologies,twinning and crystallographic structure was established based on quantitative analyses on the 3D structures. 展开更多
关键词 Solidification 3D morphology feal_(3)internetallic compounds Cooling rate Synchrotron radiation Al/Fe interface
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Corrosion of Basic Refractories in Contact with Cement Clinker and Kiln Hot Meal 被引量:1
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作者 Jacek Szczerba Ilona Jastrzebska +1 位作者 Zbigniew Pedzich Miroslaw M.Bucko 《Journal of Materials Science and Chemical Engineering》 2014年第10期16-25,共10页
This paper investigates the new phases formation in the magnesia-spinel, magnesia-zirconia-cal- cia and magnesia-hercynite refractory products as a result of their reaction with kiln hot meal and cement clinker (both ... This paper investigates the new phases formation in the magnesia-spinel, magnesia-zirconia-cal- cia and magnesia-hercynite refractory products as a result of their reaction with kiln hot meal and cement clinker (both rich in SO3 and Cl ions) at the temperature range 1200°C - 1450?C. The labor- atory corrosion tests were conducted by means of pulverous method and by special coating test. The phase identity of the products as well as the mixes after corrosion tests was established by powder X-ray diffraction method. The microstructure development of the contact zones between coating and the products were studied using scanning electron microscopy SEM with EDS spectroscopy. The differences in the reactions proceeding between the phases of the test bricks and the phases of kiln hot meal and cement clinker in dependence on the temperatures have been discussed. 展开更多
关键词 CORROSION REFRACTORIES CLINKER CaZrO_(3_ MgO feal_(2)O_(4)
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