In order to theoretically study the growth morphology of dihydroxylammonium 5,5’-bistetrazole-1,1’-dio late(TKX-50)crystal in different solvent systems,crystal–solvent models were established,and then molecular dyn...In order to theoretically study the growth morphology of dihydroxylammonium 5,5’-bistetrazole-1,1’-dio late(TKX-50)crystal in different solvent systems,crystal–solvent models were established,and then molecular dynamics(MD)methods were adopted as a means to simulate particle motion.Modified attachment energy(MAE)model was employed to calculate the growth morphology of TKX-50.The simulation results demonstrate that COMPASS force field and RESP charge are suitable for molecular dynamics simulation of TKX-50.The morphologically dominant growth surfaces of TKX-50 in vacuum are(020),(011),(11–1),(100)and(120),respectively.In water(H_(2)O)and N,N-dimethylformamide(DMF)solvents,the(11–1)face is the largest in the habit face,the growth rate of(020)face becomes faster.With the increase of temperature,the aspect ratios of TKX-50 crystal in DMF solvent increase,and the areas of the(120)faces decrease.In ethylene glycol/H_(2)O mixed solvent system with volume ratio of 1/1,aspect ratio of TKX-50 is relatively small.In formic acid/H_(2)O mixed solvents with different volume ratios(1/4,1/3,1/2,1/1 and 2/1),aspect ratio of TKX-50 is relatively small when volume ratio is 1/2.展开更多
热丝化学气相沉积(Hot filament chemical vapor deposition,HFCVD)方法制备金刚石薄膜设备简单,成本低廉,适合大面积金刚石膜的产业化生产,其中衬底温度是沉积高质量CVD金刚石膜的重要参数之一。基于此,首先分析大面积HFCVD系统的热交...热丝化学气相沉积(Hot filament chemical vapor deposition,HFCVD)方法制备金刚石薄膜设备简单,成本低廉,适合大面积金刚石膜的产业化生产,其中衬底温度是沉积高质量CVD金刚石膜的重要参数之一。基于此,首先分析大面积HFCVD系统的热交换过程,建立大面积HFCVD系统衬底温度场的三维有限元模型。与传统纯热辐射模型相比,本模型更加接近实际系统,并较好符合试验测定的结果。根据三维有限元模型开展对大面积HFCVD系统衬底温度场的有限元仿真研究,得到HFCVD系统衬底温度场的三维分布规律,并讨论热丝直径、热丝温度、热丝根数、热丝-衬底距离和水冷散热系数等对衬底温度大小及均匀性的影响。仿真结果表明,在适宜金刚石膜生长的参数范围内,热丝参数和衬底接触热阻对衬底温度大小有显著影响,由于衬底内部的三维热传导使得衬底温度场更加均匀,各参数对衬底温度场的均匀性影响不大。研究结果为高质量制备金刚石膜提供理论基础。展开更多
基金supported by Fundamental Research Program of Shanxi Province(20210302123055)and(201801D221035).
文摘In order to theoretically study the growth morphology of dihydroxylammonium 5,5’-bistetrazole-1,1’-dio late(TKX-50)crystal in different solvent systems,crystal–solvent models were established,and then molecular dynamics(MD)methods were adopted as a means to simulate particle motion.Modified attachment energy(MAE)model was employed to calculate the growth morphology of TKX-50.The simulation results demonstrate that COMPASS force field and RESP charge are suitable for molecular dynamics simulation of TKX-50.The morphologically dominant growth surfaces of TKX-50 in vacuum are(020),(011),(11–1),(100)and(120),respectively.In water(H_(2)O)and N,N-dimethylformamide(DMF)solvents,the(11–1)face is the largest in the habit face,the growth rate of(020)face becomes faster.With the increase of temperature,the aspect ratios of TKX-50 crystal in DMF solvent increase,and the areas of the(120)faces decrease.In ethylene glycol/H_(2)O mixed solvent system with volume ratio of 1/1,aspect ratio of TKX-50 is relatively small.In formic acid/H_(2)O mixed solvents with different volume ratios(1/4,1/3,1/2,1/1 and 2/1),aspect ratio of TKX-50 is relatively small when volume ratio is 1/2.
文摘热丝化学气相沉积(Hot filament chemical vapor deposition,HFCVD)方法制备金刚石薄膜设备简单,成本低廉,适合大面积金刚石膜的产业化生产,其中衬底温度是沉积高质量CVD金刚石膜的重要参数之一。基于此,首先分析大面积HFCVD系统的热交换过程,建立大面积HFCVD系统衬底温度场的三维有限元模型。与传统纯热辐射模型相比,本模型更加接近实际系统,并较好符合试验测定的结果。根据三维有限元模型开展对大面积HFCVD系统衬底温度场的有限元仿真研究,得到HFCVD系统衬底温度场的三维分布规律,并讨论热丝直径、热丝温度、热丝根数、热丝-衬底距离和水冷散热系数等对衬底温度大小及均匀性的影响。仿真结果表明,在适宜金刚石膜生长的参数范围内,热丝参数和衬底接触热阻对衬底温度大小有显著影响,由于衬底内部的三维热传导使得衬底温度场更加均匀,各参数对衬底温度场的均匀性影响不大。研究结果为高质量制备金刚石膜提供理论基础。
