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X 射线粉末衍射 测定晶体结构方法和 PowderX 软件介绍. 董成 超导国家重点实验室 中国科学院物理研究所 2004 年 2 月 12 日凝聚态物理前沿讲座. 粉末衍射结构分析的科学意义. 粉末衍射结构分析的科学意义. (1)自然界存在的和人工合成的绝大多数固体材料是多晶体 (如南开大学每年合成新络合物100-200种,仅有几种能长出单晶 ) 。 (2)由于易生成孪晶、包晶、生长条件苛刻等原因 , 很多材料的单晶生长都不容易甚至不可能 。 (3)新材料研究中最先得到的大多是多晶。用多晶粉末衍射数据测定出晶体结构 ,有助于研究结构和性能的关系。 - PowerPoint PPT Presentation
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XPowderX
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EXPO2000:A.Altomare, Mont CarloEndeavourH. Putz, RwpDASH WIF DavidK. ShanklandSAESPOIR Armel LeBail Mont Carlo SAEAGER Kenneth D.M.Harris GAPSSPP.W. Stephens SAPowderSolve G.E. Engel SA
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initialize x to x0 and T to T0loop -cooling loop-local search derive a neighbor, x' of x DE:=E(x')-E(x) if DE < 0 then x := x' else derive random number r [0,1] if r < e-DE/T then x := x' end if end if end loop-local search exit when the goal is researched of stopping condition satisfied. T:=C(T)end loop-Cooling 1994
X0T0 Xt XtYesYesNoNoR={Siwi(yio-yic)2/Siwi(yio)2}1/2DR=Ri+1-RiIf DR < 0 Or exp (-DR/T) > rwhere r is a random number 0 r 1.
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RietveldDBWSRay Young - [email protected] for UNIX and PChttp://www-llb.cea.fr/winplotr/winplotr.htmGSAS for UNIX and PCBob Von Dreele - http://www.ccp14.ac.uk/tutorial/xfit-95/xfit.htmLHPM/Rietica for Win95/NTftp://ftp.ansto.gov.au/pub/physics/neutron/rietveld/Rietica_LHPM95/BGMNJoerg Bergmann - [email protected]://www.bgmn.dePREMOS/REMOSAkiji Yamamoto - [email protected]://www.nirim.go.jp/~yamamoto/Riet7/SR5 ftp://ftp.minerals.csiro.au/pub/xtallography/RIETAN-2000 (GPLd)Fujio Izumi - [email protected] http://www.nirim.go.jp/Rietquan for WindowsLuca Lutterotti - [email protected]://www.ing.unitn.it/~luttero/SimrefHarold Ritter - [email protected] http://www.uni-tuebingen.de/uni/pki/WinMprof for Windowslemans.fr/WinMProf/WinMProf.htmXNDhttp://RX-Crg1.polycnrs-gre.fr/public/xnd/xnd.htmlXRS-82/DLS-76Christian Baerlocher - http://kristall.erdw.ethz.ch/software/soft.html
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419841993XKa2PowderX800199918http://www.ccp14.ac http:// sdpd.univ-lemans.fr1995C. Dong, et al, J. Appl. Cryst. (1999). 32, 850853Cu Ka2 C. Dong, et al, J. Appl. Cryst. (1999). 32, 168173PowderXC. Dong, J. Appl. Cryst. (1999). 32, 838LAPODS: C. Dong, J. I. LangfordJ. Appl. Cryst. (2000). 33, 117711792003
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