Citation:
LI Ming-qiang, DU Mei-fang, WU Xiao-jiang, ZHOU Lei, ZHANG Zhong-xiao. Micromechanism of deposition for initial layer sediments of boiler[J]. Journal of Fuel Chemistry and Technology,
;2013, 41(2): 157-162.
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The analysis of XRD indicates that slag is similar with minerals in the initial sediments. However, the proportion of bauxite Al2O3, hematite Fe2O3 has a big difference. The electric structure, elastic constants of Al2O3 and Fe2O3 were calculated using the ultra soft pseudo-potential plane-wave method based on the first-principles. The results show that from the structure of material, the accumulation mode of Al3+ and O2- in Al2O3 crystal is sparser than that of Fe3+ and O2- in Fe2O3, which is the reason for their different properties. For their chemical bonds in the direction of <100> and in tangential, Fe-O is more easy to deformate and fracture than Al-O, leading to Fe2O3 deposition in the clean water wall. For Fe2O3, tangential surface plays a key role for its deposit.
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Keywords:
- elastic propertie,
- electronic structure,
- coal ash,
- first-principles
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