Changeset 2251
- Timestamp:
- May 12, 2016 11:55:04 AM (8 years ago)
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Tutorials/StackingFaults-I/Stacking Faults-I.htm
r2250 r2251 30 30 <!--[if gte mso 9]><xml> 31 31 <w:WordDocument> 32 <w:View>Print</w:View>33 32 <w:TrackMoves>false</w:TrackMoves> 34 33 <w:TrackFormatting/> … … 1044 1043 mso-hansi-font-family:"Courier New"; 1045 1044 mso-bidi-font-family:"Courier New";} 1045 span.HeaderChar 1046 {mso-style-name:"Header Char"; 1047 mso-style-priority:99; 1048 mso-style-unhide:no; 1049 mso-style-locked:yes; 1050 mso-style-link:Header; 1051 mso-ansi-font-size:12.0pt; 1052 mso-bidi-font-size:12.0pt; 1053 font-family:"Times New Roman",serif; 1054 mso-ascii-font-family:"Times New Roman"; 1055 mso-fareast-font-family:"Times New Roman"; 1056 mso-fareast-theme-font:minor-fareast; 1057 mso-hansi-font-family:"Times New Roman"; 1058 mso-bidi-font-family:"Times New Roman";} 1059 span.FooterChar 1060 {mso-style-name:"Footer Char"; 1061 mso-style-priority:99; 1062 mso-style-unhide:no; 1063 mso-style-locked:yes; 1064 mso-style-link:Footer; 1065 mso-ansi-font-size:12.0pt; 1066 mso-bidi-font-size:12.0pt; 1067 font-family:"Times New Roman",serif; 1068 mso-ascii-font-family:"Times New Roman"; 1069 mso-fareast-font-family:"Times New Roman"; 1070 mso-fareast-theme-font:minor-fareast; 1071 mso-hansi-font-family:"Times New Roman"; 1072 mso-bidi-font-family:"Times New Roman";} 1046 1073 span.DocumentMapChar 1047 1074 {mso-style-name:"Document Map Char"; … … 1111 1138 font-weight:bold; 1112 1139 mso-bidi-font-weight:normal;} 1113 span.HeaderChar1114 {mso-style-name:"Header Char";1115 mso-style-priority:99;1116 mso-style-unhide:no;1117 mso-style-locked:yes;1118 mso-style-link:Header;1119 mso-ansi-font-size:12.0pt;1120 mso-bidi-font-size:12.0pt;1121 font-family:"Times New Roman",serif;1122 mso-ascii-font-family:"Times New Roman";1123 mso-fareast-font-family:"Times New Roman";1124 mso-fareast-theme-font:minor-fareast;1125 mso-hansi-font-family:"Times New Roman";1126 mso-bidi-font-family:"Times New Roman";}1127 span.FooterChar1128 {mso-style-name:"Footer Char";1129 mso-style-priority:99;1130 mso-style-unhide:no;1131 mso-style-locked:yes;1132 mso-style-link:Footer;1133 mso-ansi-font-size:12.0pt;1134 mso-bidi-font-size:12.0pt;1135 font-family:"Times New Roman",serif;1136 mso-ascii-font-family:"Times New Roman";1137 mso-fareast-font-family:"Times New Roman";1138 mso-fareast-theme-font:minor-fareast;1139 mso-hansi-font-family:"Times New Roman";1140 mso-bidi-font-family:"Times New Roman";}1141 1140 .MsoChpDefault 1142 1141 {mso-style-type:export-only; … … 1233 1232 <p class=MsoNormal>In this exercise you will use GSAS-II to simulate the 1234 1233 diffraction patterns from faulted diamond. Diamond most commonly has the 1235 well-known cubic structure with the space group Fd3m and a=3.5668A. The C-atom 1236 is at 1/8,1/8,1/8 and can be viewed as a cubic stacking of ruffled hexagonal 1237 netsalong the cubic cell 111 diagonal. </p>1234 well-known cubic structure with the space group Fd3m and a=3.5668A. The C-atom is 1235 at 1/8,1/8,1/8 and can be viewed as a cubic stacking of ruffled hexagonal nets 1236 along the cubic cell 111 diagonal. </p> 1238 1237 1239 1238 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype … … 1271 1270 Otherwise, if there are many such faults then the diffraction pattern will show 1272 1271 streaks. To simulate the streaks one must first develop a model for the 1273 hexagonal net of C-atoms and then show how they stack in either the cubic or 1274 hexagonal forms. GSAS-II uses a suite of subroutines from the DIFFaX program 1275 (M.M.J. Treacy, J.M. Newsam & M.W. Deem, (1991), Proc. Roy. Soc. Lond. 1276 4 33A, 499-520) to calculate the diffraction pattern via a general recursion1277 a lgorithm and a randomized set of stacked layers. NB: this calculation can be1278 quite timeconsuming particularly if unreasonable demands are made on it. </p>1272 hexagonal net of C-atoms and then show how they stack in either the cubic or hexagonal 1273 forms. GSAS-II uses a suite of subroutines from the DIFFaX program (M.M.J. 1274 Treacy, J.M. Newsam & M.W. Deem, (1991), Proc. Roy. Soc. Lond. 433A, 1275 499-520) to calculate the diffraction pattern via a general recursion algorithm 1276 and a randomized set of stacked layers. NB: this calculation can be quite time 1277 consuming particularly if unreasonable demands are made on it. </p> 1279 1278 1280 1279 <p class=MsoNormal>If you have not done so already, start GSAS-II.</p> … … 1386 1385 Next, select <b style='mso-bidi-font-weight:normal'><span style='font-family: 1387 1386 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: 1388 minor-latin'>Add atom?</span></b> and the window will be redrawn with one line in1389 the layer table.</p>1387 minor-latin'>Add atom?</span></b> and the window will be redrawn with one line 1388 in the layer table.</p> 1390 1389 1391 1390 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape … … 1419 1418 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 1420 1419 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Draw layer?</span></b> 1421 and the drawing will appear.<span style='mso-no-proof:yes'> <!--[if gte vml 1]><v:shape 1420 and the drawing will appear.<span style='mso-no-proof:yes'> <o:p></o:p></span></p> 1421 1422 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 1422 1423 id="Picture_x0020_10" o:spid="_x0000_i1045" type="#_x0000_t75" style='width:364.5pt; 1423 1424 height:272.25pt;visibility:visible;mso-wrap-style:square'> … … 1551 1552 1552 1553 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 1553 id=" Picture_x0020_17" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:181.5pt;1554 height:102pt;visibility:visible;mso-wrap-style:square'>1554 id="_x0000_i1038" type="#_x0000_t75" style='width:181.5pt;height:102pt; 1555 visibility:visible;mso-wrap-style:square'> 1555 1556 <v:imagedata src="Stacking%20Faults-I_files/image033.png" o:title=""/> 1556 1557 </v:shape><![endif]--><![if !vml]><img width=242 height=136 1557 src="Stacking%20Faults-I_files/image034.gif" v:shapes=" Picture_x0020_17"><![endif]></span></p>1558 src="Stacking%20Faults-I_files/image034.gif" v:shapes="_x0000_i1038"><![endif]></span></p> 1558 1559 1559 1560 <p class=MsoNormal>To make it interesting select <b style='mso-bidi-font-weight: … … 1570 1571 1571 1572 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 1572 id=" Picture_x0020_18" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:468pt;1573 height:355.5pt;visibility:visible;mso-wrap-style:square'>1573 id="_x0000_i1037" type="#_x0000_t75" style='width:468pt;height:355.5pt; 1574 visibility:visible;mso-wrap-style:square'> 1574 1575 <v:imagedata src="Stacking%20Faults-I_files/image035.png" o:title=""/> 1575 1576 </v:shape><![endif]--><![if !vml]><img width=624 height=474 1576 src="Stacking%20Faults-I_files/image036.gif" v:shapes=" Picture_x0020_18"><![endif]></span></p>1577 src="Stacking%20Faults-I_files/image036.gif" v:shapes="_x0000_i1037"><![endif]></span></p> 1577 1578 1578 1579 <p class=MsoNormal>At the top is a new item <b style='mso-bidi-font-weight: … … 1587 1588 1588 1589 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 1589 id=" _x0000_i1036" type="#_x0000_t75" style='width:363pt;height:341.25pt;1590 visibility:visible;mso-wrap-style:square'>1590 id="Picture_x0020_17" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:363pt; 1591 height:341.25pt;visibility:visible;mso-wrap-style:square'> 1591 1592 <v:imagedata src="Stacking%20Faults-I_files/image037.png" o:title=""/> 1592 1593 </v:shape><![endif]--><![if !vml]><img width=484 height=455 1593 src="Stacking%20Faults-I_files/image038.gif" v:shapes=" _x0000_i1036"><![endif]></span></p>1594 src="Stacking%20Faults-I_files/image038.gif" v:shapes="Picture_x0020_17"><![endif]></span></p> 1594 1595 1595 1596 <p class=MsoNormal>The streaking intermixed with sharp spots is clearly obvious … … 1612 1613 1613 1614 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 1614 id=" _x0000_i1035" type="#_x0000_t75" style='width:241.5pt;height:201pt;1615 visibility:visible;mso-wrap-style:square'>1615 id="Picture_x0020_18" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:241.5pt; 1616 height:201pt;visibility:visible;mso-wrap-style:square'> 1616 1617 <v:imagedata src="Stacking%20Faults-I_files/image039.png" o:title=""/> 1617 1618 </v:shape><![endif]--><![if !vml]><img width=322 height=268 1618 src="Stacking%20Faults-I_files/image040.gif" v:shapes=" _x0000_i1035"><![endif]></span></p>1619 src="Stacking%20Faults-I_files/image040.gif" v:shapes="Picture_x0020_18"><![endif]></span></p> 1619 1620 1620 1621 <p class=MsoNormal>Use the first one for <b style='mso-bidi-font-weight:normal'><span … … 1686 1687 letting you know it is done; press <b style='mso-bidi-font-weight:normal'><span 1687 1688 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 1688 mso-hansi-theme-font:minor-latin'>Ok</span></b> and the powder pattern will be displayed1689 with the result. On the plot press the <b style='mso-bidi-font-weight:normal'><span 1690 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 1691 m so-hansi-theme-font:minor-latin'>+</span></b> key to suppress the + marks.1692 The plot should look like: Ive expanded the scale to show the interesting 1693 stuff around each peak.</p>1689 mso-hansi-theme-font:minor-latin'>Ok</span></b> and the powder pattern will be 1690 displayed with the result. On the plot press the <b style='mso-bidi-font-weight: 1691 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: 1692 minor-latin;mso-hansi-theme-font:minor-latin'>+</span></b> key to suppress the 1693 + marks. The plot should look like: Ive expanded the scale to show the 1694 interesting stuff around each peak.</p> 1694 1695 1695 1696 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
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