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WO3晶体生长与形貌的数值模拟
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1.江西理工大学材料冶金化学学部;2.江苏大学材料科学与工程学院;3.中南大学冶金与环境学院

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国家自然科学基金资助项目(51564019,51674125)


Numerical simulation of crystal growth and Morphology of WO3
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    摘要:

    利用分子模拟软件Material Studio7.0创建WO3晶体中(0-11)、(-101)、(110)和(-1-10)晶面的真空slab模型,并通过CASTEP程序计算其总能量、表面能与电子结构。利用Morphology程序,采用BFDH法则对WO3晶体和各晶面slab模型进行晶习预测。计算结果表明,在晶体生长过程中,若以(110)晶面为主要显露面,则WO3晶体能量状态稳定性较差;以(0-11)晶面为主要显露面,则WO3晶体能量状态稳定。费米能级最小的(110)晶面前线价电子不太活跃,存在电子结构动力学稳定性;费米能级最高的(-1-10)晶面前线价电子活跃,存在与晶体生长基元键合的“活性点”。(0-11)面slab模型的最小能区宽度最小而态密度峰值最大,表明其内层电子较为稳定。BFDH法则预测结果表明,WO3晶体与各面slab模型的生长习性相同,都趋向于生长为立方体状晶体。另外,WO3晶体中最重要的生长面为(001)和(00-1)面。

    Abstract:

    The vacuum slab models of crystal faces (0-11),(-101),(110) and (-1-10) in WO3 crystal were calculated by the molecular simulation software Material Studio7.0,and the total energy, surface energy and electronic structure were calculated by CASTEP program.Using the Morphology program,the growth habits of WO3 crystal and the slab model of each crystal face were predicted by BFDH rule.The results of calculation show that the energy stability of WO3 crystal is poor in the process of crystal growth when face (110) is the mainly unfold face ,while the energy state of the WO3 crystal would be stable when face (0-11) is mainly unfolded.The front valence electron of face (110) with the smallest Fermi energy is not active, and there is relative stability of electronic structure dynamic.The front valence electron of face (-1-10) with the highest Fermi energy is active, which means there is activity point on this face that can be bonded to crystal growth martix.The slab model of face (0-11) has the smallest minimum energy region width and the largest state density peak value,which indicates the inner electron is relatively stable.The predicate results of the BFDH rule show that the growth habit of the WO3 crystal is consist with the slab model,and tends to grow to cubic crystal.In addition,the most important growth faces in WO3 crystal are (001) and (00-1).

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刘庆生,程华金,郭浩,高帅涛. WO3晶体生长与形貌的数值模拟[J].稀有金属材料与工程,2020,49(9):3084~3090.[liuqingsheng, chenghuajin, guohao, gaosuaitao. Numerical simulation of crystal growth and Morphology of WO3[J]. Rare Metal Materials and Engineering,2020,49(9):3084~3090.]
DOI:10.12442/j. issn.1002-185X.20190737

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  • 收稿日期:2019-09-10
  • 最后修改日期:2019-10-22
  • 录用日期:2019-10-23
  • 在线发布日期: 2020-10-15
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