原子与分子物理学报
原子與分子物理學報
원자여분자물이학보
CHINESE JOURNAL OF ATOMIC AND MOLECULAR PHYSICS
2014年
6期
982-986
,共5页
晶体结构%Rietveld方法%X射线衍射%原子热振动
晶體結構%Rietveld方法%X射線衍射%原子熱振動
정체결구%Rietveld방법%X사선연사%원자열진동
Crystal structure%Rietvled method%XRD%Atomic thermal vibration
分别在室温(25℃)和高温(300℃)下,通过X射线衍射实验对MgF2和SrF2晶体进行了晶体结构的检测.利用基于Rietveld精修方法的RIETAN-2000程序对所得实验结果进行了解析,精修了MgF2和SrF2晶体在不同温度下的各晶体结构参数,获得了原子各向同性温度因子B.通过Maximum Entropy Meth-od ( MEM)解析得到了MgF2和SrF2晶体的等高电子密度分布图谱,实现了电子密度分布的可视化.
分彆在室溫(25℃)和高溫(300℃)下,通過X射線衍射實驗對MgF2和SrF2晶體進行瞭晶體結構的檢測.利用基于Rietveld精脩方法的RIETAN-2000程序對所得實驗結果進行瞭解析,精脩瞭MgF2和SrF2晶體在不同溫度下的各晶體結構參數,穫得瞭原子各嚮同性溫度因子B.通過Maximum Entropy Meth-od ( MEM)解析得到瞭MgF2和SrF2晶體的等高電子密度分佈圖譜,實現瞭電子密度分佈的可視化.
분별재실온(25℃)화고온(300℃)하,통과X사선연사실험대MgF2화SrF2정체진행료정체결구적검측.이용기우Rietveld정수방법적RIETAN-2000정서대소득실험결과진행료해석,정수료MgF2화SrF2정체재불동온도하적각정체결구삼수,획득료원자각향동성온도인자B.통과Maximum Entropy Meth-od ( MEM)해석득도료MgF2화SrF2정체적등고전자밀도분포도보,실현료전자밀도분포적가시화.
In this paper, the crystal structures of MgF2 and SrF2 were tested by X-ray diffraction ( XRD) at room temperature (25℃) and high temperature (300℃), respectively.The crystal structure parameters were refined and the temperature factor B was obtained with Rietvled method which was carried out in the RIETAN-2000 program.In addition, the XRD results were analyzed with Maximum Entropy Method ( MEM) method and the electron density distributions were shown clearly in the form of equal pitch contour, which realized the visual-ization of the distribution of electron density.