α-HgI_2晶体附着能的计算  

Calculation of Attachment Energy of α-HgI_2 Crystal

作　　者：陈静 许岗[1] 袁昕 杨丛笑[1] 侯雁楠 CHEN Jing;XU Gang;YUAN Xin;YANG Congxiao;HOU Yannan(School of Materials and Chemical Engineering,Xi’an Technological University,Xi’an 710021,China;College of Materials Science and Engineering,Xi’an University of Technology,Xi’an 710048,China)

机构地区：[1]西安工业大学材料与化工学院,西安710021 [2]西安理工大学材料科学与工程学院,西安710048

出　　处：《西安工业大学学报》2018年第6期608-613,共6页Journal of Xi’an Technological University

基　　金：国家自然科学基金(51502234);陕西省教育厅重点实验室科研计划项目(15JS040)

摘　　要：为研究碘化汞(HgI_2)晶体生长形貌的变化规律,使用Material Studio(MS)软件中的Morphology和Forcite模块计算HgI_2晶体的附着能(Eahtktl)明确晶体的生长速率Rhkl.采取封端法辅助切面法将非收敛结构转换为收敛结构后计算α-HgI_2晶体的附着能.以β-HgI_2晶体为参照,通过对β-HgI_2使用生长形态法与封端法辅助切面法同步计算附着能,分析封端法辅助切面法计算晶体附着能的合理性.结果表明:使用封端法辅助切面法计算出α-HgI_2晶体(001)、(101)和(110)的Eahtktl分别为-9.86,-23.04和-26.87kJ·mol-1.分别采用生长形态法与封端法辅助切面法同步计算的β-HgI_2晶体(001)、(110)、(111)、(020)和(021)的Eahtktl结果相同,说明封端法辅助切面法可以用于计算α-HgI_2晶体Eahtktl.In order to study how the growth morphology of mercury iodide crystals changes,the paper determines the growth rate Rhkl of α-HgI2 crystals by calculating the attachment energy(Ehkl^att)of α-HgI2 crystals using the Morphology and Forcite modules in Material Studio(MS)software.The attachment energy of α-HgI2 crystal is calculated after the non-convergent structure is converted into convergent structure by the cross section method with the aid of end-blocking method.For comparison,Ehkl^att of some facets in β-HgI2 crystal is calculated simultaneously both by the growth morphology method and the cross section method with the aid of end blocking method to analyze the rationality of the method of cross section with the aid of end blocking to calculate crystal attachment energy.The results show that the Ehkl^att of(001),(101)and(110)in α-HgI2 crystal is-9.86,-23.04 and-26.87 kJ·mol^-1,obtained by the cross section method with the aid of end-blocking method.The results of Ehkl^att of β-HgI2 crystal(001),(110),(111),(020)and(021)obtained respectively by growth morphology method and the cross section method with the aid of end blocking method are the same,showing that the cross section method with the aid of end-blocking method can be used to calculate Ehkl^att of α-HgI2 crystal.

关 键 词：附着能 非收敛结构 晶面生长速率 α-HgI2晶体形态 β-HgI2晶体形态 

分 类 号：TB34[一般工业技术—材料科学与工程]