亚稳β-HgI_2晶体形貌预测与研究  

Morphology Simulation and Growth of Metastable β-HgI_2 Crystal

作　　者：杨丛笑[1] 许岗[1] 陈静 李俊英[1] YANG Congxiao;XU Gang;CHEN Jing;LI Junying(School of Materials and Chemical Engineering,Xi＇ an Technological University,Xi＇ an 710021,China)

机构地区：[1]西安工业大学材料与化工学院,西安710021

出　　处：《西安工业大学学报》2018年第3期262-267,共6页Journal of Xi’an Technological University

基　　金：陕西省教育厅科研计划项目(15JS040)

摘　　要：为研究亚稳β-HgI_2晶体形貌,采用Material Studio(MS)软件,通过BFDH模型计算了亚稳β-HgI_2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-HgI_2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-HgI_2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 metastable β-HgI2 crystal,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-HgI2 powder 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 metastable β-HgI2 crystals 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.

关 键 词：亚稳β-HgI2晶体 BFDH模型 晶体形貌 溶液法 

分 类 号：O766[理学—晶体学]