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Tutorials/TOF Sequential Single Peak Fit/TOF Sequential Single Peak Fit.htm
r3553 r3556 25 25 <o:Author>Von Dreele</o:Author> 26 26 <o:LastAuthor>vondreele</o:LastAuthor> 27 <o:Revision>1 4</o:Revision>28 <o:TotalTime>57 0</o:TotalTime>27 <o:Revision>15</o:Revision> 28 <o:TotalTime>571</o:TotalTime> 29 29 <o:Created>2018-07-17T14:05:00Z</o:Created> 30 <o:LastSaved>2018-0 7-25T14:52:00Z</o:LastSaved>30 <o:LastSaved>2018-08-06T13:34:00Z</o:LastSaved> 31 31 <o:Pages>1</o:Pages> 32 32 <o:Words>1509</o:Words> … … 48 48 <w:WordDocument> 49 49 <w:Zoom>132</w:Zoom> 50 <w:SpellingState>Clean</w:SpellingState>51 <w:GrammarState>Clean</w:GrammarState>52 50 <w:TrackMoves>false</w:TrackMoves> 53 51 <w:TrackFormatting/> … … 1122 1120 font-weight:bold; 1123 1121 mso-bidi-font-weight:normal;} 1124 span.SpellE1125 {mso-style-name:"";1126 mso-spl-e:yes;}1127 span.GramE1128 {mso-style-name:"";1129 mso-gram-e:yes;}1130 1122 .MsoChpDefault 1131 1123 {mso-style-type:export-only; … … 1199 1191 1200 1192 <p class=MsoNormal>A common analysis of diffraction data obtained from a 1201 polycrystalline sample subjected to a changing uniaxial load is to follow the behavior1202 of fitted single peaks. The data sets considered here were obtained on the 1203 Vulcan diffractometer at SNS, Oak Ridge National Laboratory. The layout of the 1204 instrument</p>1193 polycrystalline sample subjected to a changing uniaxial load is to follow the 1194 behavior of fitted single peaks. The data sets considered here were obtained on 1195 the Vulcan diffractometer at SNS, Oak Ridge National Laboratory. The layout of 1196 the instrument</p> 1205 1197 1206 1198 <p class=MsoNormal><!--[if mso & !supportInlineShapes & supportFields]><span … … 1435 1427 "Times New Roman";mso-bidi-theme-font:minor-bidi;color:black;mso-themecolor: 1436 1428 text1;mso-font-kerning:12.0pt'> Detector<span 1437 style='mso-spacerun:yes'> </span><span1438 style='mso-spacerun:yes'> 1429 style='mso-spacerun:yes'> </span><span 1430 style='mso-spacerun:yes'> </span>transverse planes Bank 1</span></p> 1439 1431 </div> 1440 1432 <![if !mso]></td> … … 1628 1620 <w:anchorlock/> 1629 1621 </v:group><![endif]--><![if !vml]><img width=503 height=248 1630 src="TOF%20Sequential%20Single%20Peak%20Fit_files/image0 01.gif" v:shapes="Group_x0020_21 Straight_x0020_Arrow_x0020_Connector_x0020_2 Rectangle_x0020_3 Rectangle_x0020_4 Straight_x0020_Arrow_x0020_Connector_x0020_5 TextBox_x0020_9 TextBox_x0020_10 TextBox_x0020_11 TextBox_x0020_12 TextBox_x0020_13 Isosceles_x0020_Triangle_x0020_11 Isosceles_x0020_Triangle_x0020_12 Rectangle_x0020_13"><![endif]><!--[if gte vml 1]><v:shapetype1622 src="TOF%20Sequential%20Single%20Peak%20Fit_files/image070.gif" v:shapes="Group_x0020_21 Straight_x0020_Arrow_x0020_Connector_x0020_2 Rectangle_x0020_3 Rectangle_x0020_4 Straight_x0020_Arrow_x0020_Connector_x0020_5 TextBox_x0020_9 TextBox_x0020_10 TextBox_x0020_11 TextBox_x0020_12 TextBox_x0020_13 Isosceles_x0020_Triangle_x0020_11 Isosceles_x0020_Triangle_x0020_12 Rectangle_x0020_13"><![endif]><!--[if gte vml 1]><v:shapetype 1631 1623 id="_x0000_t75" coordsize="21600,21600" o:spt="75" o:preferrelative="t" 1632 1624 path="m@4@5l@4@11@9@11@9@5xe" filled="f" stroked="f"> … … 1653 1645 </v:shape><span style='mso-element:field-end'></span><![endif]--></p> 1654 1646 1655 <p class=MsoNormal><span class=GramE>has</span> panels of detectors on both 1656 sides of the sample (in this case a Œ stainless steel rod) oriented so that 1657 the loading axis is 45° to the incident neutron beam. Thus one detector Bank 1658 1 only views crystallites with diffraction vectors parallel to the loading 1659 direction while the other Bank 2 only views crystallites with diffraction 1660 vectors perpendicular to the load. In such an experiment, as the load is 1661 increased (as a tension) we would expect that the reflections would shift to 1662 higher d-<span class=SpellE>spacings</span> in Bank 1 and those seen in Bank 2 1663 would shift to smaller d-<span class=SpellE>spacings</span>. If the load is a 1664 compression, then the responses in the reflection positions would be reversed. 1665 The shift records the response strain of the crystal lattice to the load 1666 stress. The particular experiment done here was to subject the steel rod to 1667 ten tension/compression cycles over 13 hours recording a diffraction pattern 1668 from the two detectors each minute yielding ~800 data sets. The 1<sup>st</sup> 1647 <p class=MsoNormal>has panels of detectors on both sides of the sample (in this 1648 case a Œ stainless steel rod) oriented so that the loading axis is 45° to the 1649 incident neutron beam. Thus one detector Bank 1 only views crystallites with 1650 diffraction vectors parallel to the loading direction while the other Bank 2 1651 only views crystallites with diffraction vectors perpendicular to the load. In 1652 such an experiment, as the load is increased (as a tension) we would expect 1653 that the reflections would shift to higher d-spacings in Bank 1 and those seen 1654 in Bank 2 would shift to smaller d-spacings. If the load is a compression, then 1655 the responses in the reflection positions would be reversed. The shift records 1656 the response strain of the crystal lattice to the load stress. The 1657 particular experiment done here was to subject the steel rod to ten 1658 tension/compression cycles over 13 hours recording a diffraction pattern from 1659 the two detectors each minute yielding ~800 data sets. The 1<sup>st</sup> 1669 1660 loading cycle was done slowly over ~4.5hrs and the remaining ones done ~1hr 1670 1661 each; we will focus on just the 1<sup>st</sup> cycle for this tutorial … … 1697 1688 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: 1698 1689 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>TOF 1699 Sequential Single Peak Fit/data</span></b> and then select all the *. <span1700 class=SpellE>gsa</span> files (435.gda-495.gda) and press <b style='mso-bidi-font-weight: 1701 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: 1702 m inor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Open</span></b>.1690 Sequential Single Peak Fit/data</span></b> and then select all the *.gsa files 1691 (435.gda-495.gda) and press <b style='mso-bidi-font-weight:normal'><span 1692 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 1693 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Open</span></b>. 1703 1694 A small popup window will appear</p> 1704 1695 … … 1709 1700 o:title=""/> 1710 1701 </v:shape><![endif]--><![if !vml]><img border=0 width=235 height=303 1711 src="TOF%20Sequential%20Single%20Peak%20Fit_files/image0 03.gif" v:shapes="Picture_x0020_14"><![endif]></span></p>1702 src="TOF%20Sequential%20Single%20Peak%20Fit_files/image071.gif" v:shapes="Picture_x0020_14"><![endif]></span></p> 1712 1703 1713 1704 <p class=MsoNormal>Select just <b style='mso-bidi-font-weight:normal'><span … … 1726 1717 o:title=""/> 1727 1718 </v:shape><![endif]--><![if !vml]><img border=0 width=622 height=232 1728 src="TOF%20Sequential%20Single%20Peak%20Fit_files/image0 05.gif" v:shapes="Picture_x0020_15"><![endif]></span></p>1729 1730 <p class=MsoNormal> <span class=GramE>and</span>show the powder pattern</p>1719 src="TOF%20Sequential%20Single%20Peak%20Fit_files/image072.gif" v:shapes="Picture_x0020_15"><![endif]></span></p> 1720 1721 <p class=MsoNormal>and show the powder pattern</p> 1731 1722 1732 1723 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape … … 1736 1727 o:title=""/> 1737 1728 </v:shape><![endif]--><![if !vml]><img border=0 width=622 height=442 1738 src="TOF%20Sequential%20Single%20Peak%20Fit_files/image0 07.gif" v:shapes="Picture_x0020_16"><![endif]></span></p>1729 src="TOF%20Sequential%20Single%20Peak%20Fit_files/image073.gif" v:shapes="Picture_x0020_16"><![endif]></span></p> 1739 1730 1740 1731 <p class=MsoNormal>You may start here but it is slightly better to start with … … 1755 1746 o:title=""/> 1756 1747 </v:shape><![endif]--><![if !vml]><img border=0 width=623 height=339 1757 src="TOF%20Sequential%20Single%20Peak%20Fit_files/image0 09.gif" v:shapes="Picture_x0020_17"><![endif]></span></p>1748 src="TOF%20Sequential%20Single%20Peak%20Fit_files/image074.gif" v:shapes="Picture_x0020_17"><![endif]></span></p> 1758 1749 1759 1750 <p class=MsoNormal>The plot shows the current limits as vertical green & … … 1766 1757 o:title=""/> 1767 1758 </v:shape><![endif]--><![if !vml]><img border=0 width=623 height=444 1768 src="TOF%20Sequential%20Single%20Peak%20Fit_files/image0 11.gif" v:shapes="Picture_x0020_18"><![endif]></span></p>1769 1770 <p class=MsoNormal>Set the < span class=SpellE><b style='mso-bidi-font-weight:1771 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: 1772 m inor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Tmax</span></b></span>1759 src="TOF%20Sequential%20Single%20Peak%20Fit_files/image075.gif" v:shapes="Picture_x0020_18"><![endif]></span></p> 1760 1761 <p class=MsoNormal>Set the <b style='mso-bidi-font-weight:normal'><span 1762 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 1763 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Tmax</span></b> 1773 1764 value to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 1774 1765 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 1775 minor-latin'>37000</span></b> and the < span class=SpellE><b style='mso-bidi-font-weight:1776 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: 1777 m inor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Tmin</span></b></span>1766 minor-latin'>37000</span></b> and the <b style='mso-bidi-font-weight:normal'><span 1767 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 1768 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Tmin</span></b> 1778 1769 to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 1779 1770 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: … … 1787 1778 o:title=""/> 1788 1779 </v:shape><![endif]--><![if !vml]><img border=0 width=623 height=339 1789 src="TOF%20Sequential%20Single%20Peak%20Fit_files/image0 13.gif" v:shapes="Picture_x0020_19"><![endif]></span></p>1780 src="TOF%20Sequential%20Single%20Peak%20Fit_files/image076.gif" v:shapes="Picture_x0020_19"><![endif]></span></p> 1790 1781 1791 1782 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape … … 1795 1786 o:title=""/> 1796 1787 </v:shape><![endif]--><![if !vml]><img border=0 width=622 height=442 1797 src="TOF%20Sequential%20Single%20Peak%20Fit_files/image0 15.gif" v:shapes="Picture_x0020_20"><![endif]></span></p>1788 src="TOF%20Sequential%20Single%20Peak%20Fit_files/image077.gif" v:shapes="Picture_x0020_20"><![endif]></span></p> 1798 1789 1799 1790 <p class=MsoNormal>Next copy these limits to the other PWDR data sets; do <b … … 1808 1799 o:title=""/> 1809 1800 </v:shape><![endif]--><![if !vml]><img border=0 width=253 height=422 1810 src="TOF%20Sequential%20Single%20Peak%20Fit_files/image0 17.gif" v:shapes="Picture_x0020_21"><![endif]></span></p>1801 src="TOF%20Sequential%20Single%20Peak%20Fit_files/image078.gif" v:shapes="Picture_x0020_21"><![endif]></span></p> 1811 1802 1812 1803 <p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span … … 1835 1826 o:title=""/> 1836 1827 </v:shape><![endif]--><![if !vml]><img border=0 width=622 height=339 1837 src="TOF%20Sequential%20Single%20Peak%20Fit_files/image0 19.gif" v:shapes="Picture_x0020_23"><![endif]></span></p>1828 src="TOF%20Sequential%20Single%20Peak%20Fit_files/image079.gif" v:shapes="Picture_x0020_23"><![endif]></span></p> 1838 1829 1839 1830 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape … … 1843 1834 o:title=""/> 1844 1835 </v:shape><![endif]--><![if !vml]><img border=0 width=622 height=442 1845 src="TOF%20Sequential%20Single%20Peak%20Fit_files/image0 21.gif" v:shapes="Picture_x0020_24"><![endif]></span></p>1836 src="TOF%20Sequential%20Single%20Peak%20Fit_files/image080.gif" v:shapes="Picture_x0020_24"><![endif]></span></p> 1846 1837 1847 1838 <p class=MsoNormal>Next do <b style='mso-bidi-font-weight:normal'><span 1848 1839 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 1849 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Peak Fitting/<span1850 class=SpellE>Peakfit</span></span></b> from the menu; a file dialog will appear1851 a sking for afile name (I used <b style='mso-bidi-font-weight:normal'><span1840 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Peak 1841 Fitting/Peakfit</span></b> from the menu; a file dialog will appear asking for 1842 a file name (I used <b style='mso-bidi-font-weight:normal'><span 1852 1843 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 1853 1844 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>steel</span></b>) 1854 1845 to create a new project. The refinement will then do the initial fit to the 10 1855 peaks varying only intensity and background (default of 3 term <span 1856 class=SpellE>Chebyschev</span> <span class=SpellE>polynominal</span>). The 1857 result is </p> 1846 peaks varying only intensity and background (default of 3 term Chebyschev 1847 polynominal). The result is </p> 1858 1848 1859 1849 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape … … 1863 1853 o:title=""/> 1864 1854 </v:shape><![endif]--><![if !vml]><img border=0 width=622 height=442 1865 src="TOF%20Sequential%20Single%20Peak%20Fit_files/image023.gif" v:shapes="Picture_x0020_25"><![endif]></span></p> 1866 1867 <p class=MsoNormal><span class=GramE>and</span> shows the need for further 1868 refinement for both position & peak width. To do this double click on the <b 1869 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 1870 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 1871 minor-latin'>refine</span></b> column heading for <b style='mso-bidi-font-weight: 1855 src="TOF%20Sequential%20Single%20Peak%20Fit_files/image081.gif" v:shapes="Picture_x0020_25"><![endif]></span></p> 1856 1857 <p class=MsoNormal>and shows the need for further refinement for both position 1858 & peak width. To do this double click on the <b style='mso-bidi-font-weight: 1872 1859 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: 1873 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>position</span></b> 1860 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>refine</span></b> 1861 column heading for <b style='mso-bidi-font-weight:normal'><span 1862 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 1863 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>position</span></b> 1874 1864 and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 1875 1865 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: … … 1885 1875 o:title=""/> 1886 1876 </v:shape><![endif]--><![if !vml]><img border=0 width=622 height=224 1887 src="TOF%20Sequential%20Single%20Peak%20Fit_files/image025.gif" v:shapes="Picture_x0020_26"><![endif]></span></p> 1888 1889 <p class=MsoNormal><span class=GramE>with</span> check marks in three columns. 1890 Then do <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 1891 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 1892 minor-latin'>Peak Fitting/<span class=SpellE>Peakfit</span></span></b>; the fit 1893 will be much improved</p> 1877 src="TOF%20Sequential%20Single%20Peak%20Fit_files/image082.gif" v:shapes="Picture_x0020_26"><![endif]></span></p> 1878 1879 <p class=MsoNormal>with check marks in three columns. Then do <b 1880 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 1881 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 1882 minor-latin'>Peak Fitting/Peakfit</span></b>; the fit will be much improved</p> 1894 1883 1895 1884 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape … … 1899 1888 o:title=""/> 1900 1889 </v:shape><![endif]--><![if !vml]><img border=0 width=622 height=442 1901 src="TOF%20Sequential%20Single%20Peak%20Fit_files/image0 27.gif" v:shapes="Picture_x0020_28"><![endif]></span></p>1890 src="TOF%20Sequential%20Single%20Peak%20Fit_files/image083.gif" v:shapes="Picture_x0020_28"><![endif]></span></p> 1902 1891 1903 1892 <p class=MsoNormal>Ive pressed both <b style='mso-bidi-font-weight:normal'><span … … 1908 1897 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 1909 1898 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>S</span></b> 1910 to see <span class=SpellE>sqrt</span>(intensity) on the plot. The residualfor1911 th e fit (see console for this) is ~14%; it perhaps could be improved by more1912 background terms but thiswill not have much effect on the peak parameters.</p>1899 to see sqrt(intensity) on the plot. The residual for the fit (see console for 1900 this) is ~14%; it perhaps could be improved by more background terms but this 1901 will not have much effect on the peak parameters.</p> 1913 1902 1914 1903 <h2>Step 3. Sequential peak fit</h2> … … 1927 1916 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 1928 1917 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 1929 minor-latin'>Peak Fitting/ <span class=SpellE>Seq</span> <span class=SpellE>Peakfit</span></span></b>;1930 a gain a selection dialog will appear</p>1918 minor-latin'>Peak Fitting/Seq Peakfit</span></b>; again a selection dialog will 1919 appear</p> 1931 1920 1932 1921 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape … … 1936 1925 o:title=""/> 1937 1926 </v:shape><![endif]--><![if !vml]><img border=0 width=253 height=452 1938 src="TOF%20Sequential%20Single%20Peak%20Fit_files/image0 29.gif" v:shapes="Picture_x0020_29"><![endif]></span></p>1927 src="TOF%20Sequential%20Single%20Peak%20Fit_files/image084.gif" v:shapes="Picture_x0020_29"><![endif]></span></p> 1939 1928 1940 1929 <p class=MsoNormal>Notice this one does offer the possibility of doing the fit … … 1956 1945 o:title=""/> 1957 1946 </v:shape><![endif]--><![if !vml]><img border=0 width=630 height=222 1958 src="TOF%20Sequential%20Single%20Peak%20Fit_files/image0 31.gif" v:shapes="Picture_x0020_30"><![endif]></span></p>1947 src="TOF%20Sequential%20Single%20Peak%20Fit_files/image085.gif" v:shapes="Picture_x0020_30"><![endif]></span></p> 1959 1948 1960 1949 <p class=MsoNormal>The table is quite large with >30 columns and 61 rows so … … 1975 1964 o:title=""/> 1976 1965 </v:shape><![endif]--><![if !vml]><img border=0 width=629 height=448 1977 src="TOF%20Sequential%20Single%20Peak%20Fit_files/image0 33.gif" v:shapes="Picture_x0020_31"><![endif]></span></p>1966 src="TOF%20Sequential%20Single%20Peak%20Fit_files/image086.gif" v:shapes="Picture_x0020_31"><![endif]></span></p> 1978 1967 1979 1968 <p class=MsoNormal>This shows the result of a loading/unloading cycle … … 1997 1986 o:title=""/> 1998 1987 </v:shape><![endif]--><![if !vml]><img border=0 width=594 height=527 1999 src="TOF%20Sequential%20Single%20Peak%20Fit_files/image0 35.gif" v:shapes="Picture_x0020_33"><![endif]></span></p>1988 src="TOF%20Sequential%20Single%20Peak%20Fit_files/image087.gif" v:shapes="Picture_x0020_33"><![endif]></span></p> 2000 1989 2001 1990 <p class=MsoNormal>Notice there is an entry at the bottom of the table for <b … … 2019 2008 o:title=""/> 2020 2009 </v:shape><![endif]--><![if !vml]><img border=0 width=626 height=429 2021 src="TOF%20Sequential%20Single%20Peak%20Fit_files/image0 37.gif" v:shapes="Picture_x0020_34"><![endif]></span></p>2010 src="TOF%20Sequential%20Single%20Peak%20Fit_files/image088.gif" v:shapes="Picture_x0020_34"><![endif]></span></p> 2022 2011 2023 2012 <p class=MsoNormal>Looking over the column headings, one is marked stress and … … 2038 2027 o:title=""/> 2039 2028 </v:shape><![endif]--><![if !vml]><img border=0 width=570 height=391 2040 src="TOF%20Sequential%20Single%20Peak%20Fit_files/image0 39.gif" v:shapes="Picture_x0020_35"><![endif]></span></p>2029 src="TOF%20Sequential%20Single%20Peak%20Fit_files/image089.gif" v:shapes="Picture_x0020_35"><![endif]></span></p> 2041 2030 2042 2031 <p class=MsoNormal>Notice you can apply conversion factors to the column of … … 2050 2039 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>; 2051 2040 all the Sample Parameters tables will be updated filling in the appropriate 2052 values for <span class=GramE>Applied</span>load.</p>2041 values for Applied load.</p> 2053 2042 2054 2043 <p class=MsoNormal>Select <b style='mso-bidi-font-weight:normal'><span … … 2063 2052 o:title=""/> 2064 2053 </v:shape><![endif]--><![if !vml]><img border=0 width=569 height=265 2065 src="TOF%20Sequential%20Single%20Peak%20Fit_files/image0 41.gif" v:shapes="Picture_x0020_36"><![endif]></span></p>2054 src="TOF%20Sequential%20Single%20Peak%20Fit_files/image090.gif" v:shapes="Picture_x0020_36"><![endif]></span></p> 2066 2055 2067 2056 <p class=MsoNormal>Applied load is a new column entry in the table; double … … 2076 2065 o:title=""/> 2077 2066 </v:shape><![endif]--><![if !vml]><img border=0 width=628 height=447 2078 src="TOF%20Sequential%20Single%20Peak%20Fit_files/image0 42.gif" v:shapes="Picture_x0020_37"><![endif]></span></p>2079 2080 <p class=MsoNormal> <span class=GramE>which</span> is unchanged from before. Place2081 the cursor anywhere on the plot (i.e. select it) and press <span class=GramE>the2082 <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;2083 mso- ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:2084 minor-latin'>s</span></b></span>key; a popup dialog will appear.</p>2067 src="TOF%20Sequential%20Single%20Peak%20Fit_files/image091.gif" v:shapes="Picture_x0020_37"><![endif]></span></p> 2068 2069 <p class=MsoNormal>which is unchanged from before. Place the cursor anywhere on 2070 the plot (i.e. select it) and press the <b style='mso-bidi-font-weight:normal'><span 2071 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 2072 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>s</span></b> 2073 key; a popup dialog will appear.</p> 2085 2074 2086 2075 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape … … 2090 2079 o:title=""/> 2091 2080 </v:shape><![endif]--><![if !vml]><img border=0 width=320 height=310 2092 src="TOF%20Sequential%20Single%20Peak%20Fit_files/image044.gif" v:shapes="Picture_x0020_39"><![endif]></span></p> 2093 2094 <p class=MsoNormal>Select <span class=GramE><b style='mso-bidi-font-weight: 2095 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: 2096 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Applied</span></b></span><b 2081 src="TOF%20Sequential%20Single%20Peak%20Fit_files/image092.gif" v:shapes="Picture_x0020_39"><![endif]></span></p> 2082 2083 <p class=MsoNormal>Select <b style='mso-bidi-font-weight:normal'><span 2084 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 2085 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Applied load</span></b> 2086 and press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 2087 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 2088 minor-latin'>OK</span></b>. The plot will change (you may have to select <b 2097 2089 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 2098 2090 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 2099 minor-latin'> load</span></b> and press <b style='mso-bidi-font-weight:normal'><span 2100 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 2101 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>. 2102 The plot will change (you may have to select <b style='mso-bidi-font-weight: 2103 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: 2104 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>pos0</span></b> 2105 again)</p> 2091 minor-latin'>pos0</span></b> again)</p> 2106 2092 2107 2093 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape … … 2111 2097 o:title=""/> 2112 2098 </v:shape><![endif]--><![if !vml]><img border=0 width=622 height=442 2113 src="TOF%20Sequential%20Single%20Peak%20Fit_files/image046.gif" v:shapes="Picture_x0020_40"><![endif]><!--[if gte vml 1]><v:shape 2099 src="TOF%20Sequential%20Single%20Peak%20Fit_files/image093.gif" v:shapes="Picture_x0020_40"><![endif]></span></p> 2100 2101 <p class=MsoNormal>This shows the perfectly linear response of peak position 2102 with applied load. Select another <b style='mso-bidi-font-weight:normal'><span 2103 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 2104 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>pos</span></b> 2105 parameter; the plot will change</p> 2106 2107 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 2114 2108 id="Picture_x0020_41" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:464.25pt; 2115 2109 height:330pt;visibility:visible;mso-wrap-style:square'> … … 2117 2111 o:title=""/> 2118 2112 </v:shape><![endif]--><![if !vml]><img border=0 width=619 height=440 2119 src="TOF%20Sequential%20Single%20Peak%20Fit_files/image048.gif" v:shapes="Picture_x0020_41"><![endif]></span></p> 2120 2121 <p class=MsoNormal>This shows the perfectly linear response of peak position 2122 with applied load. Select another <span class=SpellE><b style='mso-bidi-font-weight: 2123 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: 2124 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>pos</span></b></span> 2125 parameter; the plot will change</p> 2126 2127 <p class=MsoNormal><o:p> </o:p></p> 2113 src="TOF%20Sequential%20Single%20Peak%20Fit_files/image094.gif" v:shapes="Picture_x0020_41"><![endif]></span></p> 2128 2114 2129 2115 <p class=MsoNormal>Pos1 shows hysteresis in a load/unload cycle; some of other … … 2136 2122 2137 2123 <p class=MsoNormal>Since pos0 gives a nice straight line response to load, we 2138 can try to extract the <span class=SpellE>Hookes</span> Law elastic coefficient2139 for that reflection. To do this we must find the strain from the peak position 2140 shift from the zero load value. First select <b style='mso-bidi-font-weight: 2141 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: 2142 m inor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>pos0</span></b>2124 can try to extract the Hookes Law elastic coefficient for that reflection. To 2125 do this we must find the strain from the peak position shift from the zero load 2126 value. First select <b style='mso-bidi-font-weight:normal'><span 2127 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 2128 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>pos0</span></b> 2143 2129 from the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 2144 2130 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: … … 2152 2138 o:title=""/> 2153 2139 </v:shape><![endif]--><![if !vml]><img border=0 width=622 height=442 2154 src="TOF%20Sequential%20Single%20Peak%20Fit_files/image0 49.gif" v:shapes="Picture_x0020_42"><![endif]></span></p>2140 src="TOF%20Sequential%20Single%20Peak%20Fit_files/image095.gif" v:shapes="Picture_x0020_42"><![endif]></span></p> 2155 2141 2156 2142 <p class=MsoNormal>Using the cursor, find the zero load point on the curve and … … 2160 2146 this do <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 2161 2147 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 2162 minor-latin'>Pseudo <span class=SpellE>Vars</span>/Add Formula</span></b>; a2163 new window ExpressionEditor will appear</p>2148 minor-latin'>Pseudo Vars/Add Formula</span></b>; a new window Expression 2149 Editor will appear</p> 2164 2150 2165 2151 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape … … 2169 2155 o:title=""/> 2170 2156 </v:shape><![endif]--><![if !vml]><img border=0 width=620 height=340 2171 src="TOF%20Sequential%20Single%20Peak%20Fit_files/image0 51.gif" v:shapes="Picture_x0020_46"><![endif]></span></p>2157 src="TOF%20Sequential%20Single%20Peak%20Fit_files/image096.gif" v:shapes="Picture_x0020_46"><![endif]></span></p> 2172 2158 2173 2159 <p class=MsoNormal>Enter <b style='mso-bidi-font-weight:normal'><span … … 2182 2168 o:title=""/> 2183 2169 </v:shape><![endif]--><![if !vml]><img border=0 width=620 height=340 2184 src="TOF%20Sequential%20Single%20Peak%20Fit_files/image0 53.gif" v:shapes="Picture_x0020_47"><![endif]></span></p>2170 src="TOF%20Sequential%20Single%20Peak%20Fit_files/image097.gif" v:shapes="Picture_x0020_47"><![endif]></span></p> 2185 2171 2186 2172 <p class=MsoNormal>Select <b style='mso-bidi-font-weight:normal'><span … … 2191 2177 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 2192 2178 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>pos0</span></b> 2193 (<span class=SpellE>pos</span> for the filter can help reduce the choices) from 2194 the list and press <b style='mso-bidi-font-weight:normal'><span 2195 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 2196 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>. 2197 The window is again redrawn</p> 2179 (pos for the filter can help reduce the choices) from the list and press <b 2180 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 2181 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 2182 minor-latin'>OK</span></b>. The window is again redrawn</p> 2198 2183 2199 2184 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape … … 2203 2188 o:title=""/> 2204 2189 </v:shape><![endif]--><![if !vml]><img border=0 width=620 height=340 2205 src="TOF%20Sequential%20Single%20Peak%20Fit_files/image0 55.gif" v:shapes="Picture_x0020_48"><![endif]></span></p>2190 src="TOF%20Sequential%20Single%20Peak%20Fit_files/image098.gif" v:shapes="Picture_x0020_48"><![endif]></span></p> 2206 2191 2207 2192 <p class=MsoNormal>All looks properly filled in so press <b style='mso-bidi-font-weight: … … 2217 2202 o:title=""/> 2218 2203 </v:shape><![endif]--><![if !vml]><img border=0 width=622 height=257 2219 src="TOF%20Sequential%20Single%20Peak%20Fit_files/image0 57.gif" v:shapes="Picture_x0020_49"><![endif]></span></p>2204 src="TOF%20Sequential%20Single%20Peak%20Fit_files/image099.gif" v:shapes="Picture_x0020_49"><![endif]></span></p> 2220 2205 2221 2206 <p class=MsoNormal>Click on that column heading to see its plot vs load</p> … … 2227 2212 o:title=""/> 2228 2213 </v:shape><![endif]--><![if !vml]><img border=0 width=622 height=442 2229 src="TOF%20Sequential%20Single%20Peak%20Fit_files/image 059.gif" v:shapes="Picture_x0020_50"><![endif]></span></p>2230 2231 <p class=MsoNormal>This is what we want to fit to get the <span class=SpellE>Hookes</span>2232 Law coefficient. Do <b style='mso-bidi-font-weight:normal'><span 2233 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 2234 m so-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Parametric2235 Fit/Add equation</span></b>;the Expression Editor window will appear</p>2214 src="TOF%20Sequential%20Single%20Peak%20Fit_files/image100.gif" v:shapes="Picture_x0020_50"><![endif]></span></p> 2215 2216 <p class=MsoNormal>This is what we want to fit to get the Hookes Law 2217 coefficient. Do <b style='mso-bidi-font-weight:normal'><span style='font-family: 2218 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: 2219 minor-latin;mso-bidi-theme-font:minor-latin'>Parametric Fit/Add equation</span></b>; 2220 the Expression Editor window will appear</p> 2236 2221 2237 2222 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape … … 2241 2226 o:title=""/> 2242 2227 </v:shape><![endif]--><![if !vml]><img border=0 width=620 height=340 2243 src="TOF%20Sequential%20Single%20Peak%20Fit_files/image 061.gif" v:shapes="Picture_x0020_51"><![endif]></span></p>2228 src="TOF%20Sequential%20Single%20Peak%20Fit_files/image101.gif" v:shapes="Picture_x0020_51"><![endif]></span></p> 2244 2229 2245 2230 <p class=MsoNormal>Select <b style='mso-bidi-font-weight:normal'><span … … 2251 2236 from the list. Then enter <b style='mso-bidi-font-weight:normal'><span 2252 2237 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 2253 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>m* <span2254 class=SpellE>y+b</span></span></b> in the box to the right of the = sign. NB: x 2255 was used earlier so we cant use it here. That establishes the equation you are2256 trying to fit to the data. Thewindow will change to give</p>2238 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>m*y+b</span></b> 2239 in the box to the right of the = sign. NB: x was used earlier so we cant use 2240 it here. That establishes the equation you are trying to fit to the data. The 2241 window will change to give</p> 2257 2242 2258 2243 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape … … 2262 2247 o:title=""/> 2263 2248 </v:shape><![endif]--><![if !vml]><img border=0 width=620 height=340 2264 src="TOF%20Sequential%20Single%20Peak%20Fit_files/image 063.gif" v:shapes="Picture_x0020_52"><![endif]></span></p>2249 src="TOF%20Sequential%20Single%20Peak%20Fit_files/image102.gif" v:shapes="Picture_x0020_52"><![endif]></span></p> 2265 2250 2266 2251 <p class=MsoNormal>For the three pull downs, <b style='mso-bidi-font-weight: … … 2290 2275 o:title=""/> 2291 2276 </v:shape><![endif]--><![if !vml]><img border=0 width=620 height=340 2292 src="TOF%20Sequential%20Single%20Peak%20Fit_files/image 065.gif" v:shapes="Picture_x0020_53"><![endif]></span></p>2293 2294 <p class=MsoNormal>Press < span class=GramE><b style='mso-bidi-font-weight:normal'><span2295 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 2296 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Fit</span></b> </span>2277 src="TOF%20Sequential%20Single%20Peak%20Fit_files/image103.gif" v:shapes="Picture_x0020_53"><![endif]></span></p> 2278 2279 <p class=MsoNormal>Press <b style='mso-bidi-font-weight:normal'><span 2280 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 2281 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Fit</span></b> 2297 2282 or even just <b style='mso-bidi-font-weight:normal'><span style='font-family: 2298 2283 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: … … 2306 2291 o:title=""/> 2307 2292 </v:shape><![endif]--><![if !vml]><img border=0 width=325 height=161 2308 src="TOF%20Sequential%20Single%20Peak%20Fit_files/image 067.gif" v:shapes="Picture_x0020_54"><![endif]></span></p>2293 src="TOF%20Sequential%20Single%20Peak%20Fit_files/image104.gif" v:shapes="Picture_x0020_54"><![endif]></span></p> 2309 2294 2310 2295 <p class=MsoNormal>And the plot will show the best fit line in red; it nicely … … 2317 2302 o:title=""/> 2318 2303 </v:shape><![endif]--><![if !vml]><img border=0 width=626 height=446 2319 src="TOF%20Sequential%20Single%20Peak%20Fit_files/image069.gif" v:shapes="Picture_x0020_55"><![endif]></span></p> 2320 2321 <p class=MsoNormal>The resulting <span class=SpellE>Hookes</span> Law 2322 coefficient is 40.38(13<span class=GramE>)x10</span><sup>-6 </sup>MN<sup>-1</sup> 2304 src="TOF%20Sequential%20Single%20Peak%20Fit_files/image105.gif" v:shapes="Picture_x0020_55"><![endif]></span></p> 2305 2306 <p class=MsoNormal>The resulting Hookes Law coefficient is 40.38(13)x10<sup>-6 </sup>MN<sup>-1</sup> 2323 2307 for this reflection (austenite 111).<span style='mso-spacerun:yes'> 2324 2308 </span>This end the tutorial; save the project if desired. You can further 2325 explore the sequential results and perhaps extract <span class=SpellE>Hookes</span> 2326 Law coefficients for the other reflections that show no hysteresis. If you want 2327 the look at Bank 2 data (the opposite detector) you should start with a fresh 2328 GSAS-II project file and follow this tutorial for it. The ratio of the 2329 corresponding slope for the austenite 111 reflection with what we found here 2330 should be the Poisson ratio.</p> 2309 explore the sequential results and perhaps extract Hookes Law coefficients for 2310 the other reflections that show no hysteresis. If you want the look at Bank 2 2311 data (the opposite detector) you should start with a fresh GSAS-II project file 2312 and follow this tutorial for it. The ratio of the corresponding slope for the 2313 austenite 111 reflection with what we found here should be the Poisson ratio.</p> 2331 2314 2332 2315 </div>
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