亚稳β-HgI2晶体形貌预测与研究

摘要

为研究亚稳β-HgI2晶体形貌,采用 Material Studio(MS)软件,通过 BFDH 模型计算了亚稳β-HgI2晶体形貌,发现其晶面重要性为(001)>(110)>(111)>(010)>(021)>(112);考虑到生长环境对晶体习性的微观影响,建立了主要晶面的六种不同生长速率比下的晶体模型,研究了晶体在生长过程中可能出现的习性;采用溶剂蒸发法,以α-HgI2为原料,以DMSO和 HI分别为溶剂,生长了菱形和四方形的亚稳β-HgI2晶体;晶体形貌与模拟结果基本一致,表明微观环境变化会影响晶体习性.%In order to investigate the morphology of metastableβ-HgI2crystal,the BFDH theory was used to predict the theoretical growth morphology using to Material Studio (MS)software.The result shows that the morphological importance decrease differently as (001)>(110)>(111)>(010)>(021)>(112).Based on the consideration of growth environment,the six main crystal model at different growth rate of facets was established to analysis the possible growth morphology.α-HgI2powder with a nominal purity of 99% was selected as the starting material for growing crystals from the dimethyl sulfoxide (C2H6OS)and ? hydriodic acid (HI),and the rhombus-shaped and the square-shaped of metastableβ-HgI2crystals were acquired respectively.the morphology of crystal grown was consistent to the simulated result,which implied the impact of growth environment on growth habit of crystal.