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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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