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OALib Journal期刊
ISSN: 2333-9721
费用：99美元
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锅炉结渣初始沉积层微观沉积机理研究
, PP. 157-162
Keywords: 弹性性质,电子结构,煤灰,第一性原理
Abstract:
？选取矾土al2o3和赤铁矿fe2o3,对这两种矿物做弹性常数的微观分析、对比,x射线衍射分析表明,煤灰与初始沉积层中的矿物种类相同,但两者中矾土al2o3和赤铁矿fe2o3的含量相差很大。采用第一性原理(first-principles)的超软赝势平面波方法,对al2o3和fe2o3的电子结构、弹性常数进行了计算。结果表明,从两种物质的结构角度分析,al2o3晶体中al3+、o2-的堆积排列相对于fe2o3中fe3+、o2-要稀疏,这是它们性质不同的结构原因;对于两晶体在<100>方向和切向上的化学键,fe-o键比al-o键更容易变形或者断裂,从而导致fe2o3极易沉积在清洁水冷壁上;对fe2o3,切向面对其沉积起了关键性的作用。
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