【物理应用】 计算晶体结构的x射线衍射图谱matlab源码
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2024-01-27 12:21:34
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% function xresult = refrac(varargin)
% REFRAC Material property function interacted with X-rays
% r = refrac('Formula String',Energy,MassDensity,'PlotStyle') returns
% disperion absorption, critical angle and attenuation length
% correponding to the enery input. Also plot if energy is a list.
%
% Input:
% 1) Chemical formula is case sensitive (e.g. CO for Carbon Monoxide
% vs Co for Cobalt);
% 2) Energy (0.03KeV~30KeV). Can be a single energy or an energy list;
% 3) Mass density (g/cm^3);
% 4) PlotStyle can be 'logxy','linear','logx' or 'logy'. Default
% is 'linear'.
%
% Output structure:
% 1) Chemical formula;
% 2) Molecular weight;
% 3) Number of electrons per molecule;
% 4) Mass density (g/cm^3);
% 5) Electron density (1/m^3);
% 6) X-ray energy (KeV);
% 7) Corresponding X-ray wavelength (m);
% 8) Dispersion;
% 9) Absorption;
% 10) Critical angle (degree);
% 11) Attenuation length (m).
%
% Plot:
% Only when energy is a list, plot dispersion, absorption, critical
% angle and attenuation length.
%
% Example 1: >> result=refrac('Si3N4',8.04778,3.44)
% gives an output with structure below:
% result =
% formula: 'Si3N4'
% molecularWeight: 140.28
% numberOfElectrons: 70
% massDensity: 3.44
% electronDensity: 1.4767e+028
% energy: 8.0478
% wavelength: 1.5406e-010
% dispersion: 1.1164e-005
% absorption: 1.6477e-007
% criticalAngle: 0.27074
% attLength: 7.4403e-005
%
% Example 2: >>result=refrac('Si3N4',8:0.5:10,3.44)
% gives an output with structure below together with a plot in
% linear scale.
% result =
% formula: 'Si3N4'
% molecularWeight: 140.28
% numberOfElectrons: 70
% massDensity: 3.44
% electronDensity: 1.4767e+028
% energy: [5x1 double]
% wavelength: [5x1 double]
% dispersion: [5x1 double]
% absorption: [5x1 double]
% criticalAngle: [5x1 double]
% attLength: [5x1 double]
% result.energy, result.dispersion, etc. show the lists of this
% values. >>result=refrac('Si3N4',8:0.5:10,3.44,'logxy') gives a
% plot in log-log plot.
%
% For more information about X-ray interactionw with matter, go to
% http://www.cxro.lbl.gov
% http://www.nist.gov/
%
% Atomic scattering factor table is taken from the above two websites.
%
% Copyright 2004 Zhang Jiang
% $Revision: 1.0 $ $Date: 2004/10/10 18:52:19 $
% refrac('Si3N4',8:0.5:10,3.44)
clc;
clear all;
% if nargin ~= 3 & nargin ~= 4
% error('Incorrect inputment.');
% return;
% end
formulaStr = 'Si3N4';%varargin{1};
energy = 8:0.5:10;%varargin{2};
massDensity =3.44;% varargin{3};
if ~ischar(formulaStr)
error('Invalid chemical formula.');
return;
end
if ~isnumeric(energy) | isempty(energy)
error('Invalid x-ray energy.');
return;
end
if min(energy)<0.03 | max(energy)>30
error('Energy is out of range 0.03KeV~30KeV.');
return;
end
if ~isnumeric(massDensity) | length(massDensity) > 1
error('Invalid mass density.');
return;
end
if nargin == 4
plotStyle = varargin{4};
if ~strcmp(plotStyle,'logxy') &...
~strcmp(plotStyle,'linear') &...
~strcmp(plotStyle,'logx') &...
~strcmp(plotStyle,'logy')
error('Invalid PlotStyle.');
return;
end
else
plotStyle = 'linear';
end
%===============================================================
% some constants
%===============================================================
THOMPSON = 2.81794092e-15; % m
SPEEDOFLIGHT = 299792458; % m/sec
PLANCK = 6.626068e-34; % m^2*kg/sec
ELEMENTCHARGE = 1.60217646e-19; % Coulombs
AVOGADRO = 6.02214199e23; % mole^-1
%===============================================================
% sort energy list and convert to wavelength
%===============================================================
energy = sort(energy); % sort energy from min to max
wavelength = (SPEEDOFLIGHT*PLANCK/ELEMENTCHARGE)./(energy'*1000.0);
%===============================================================
% determine elements and number of atoms in the formula
%===============================================================
nElements = 0;
formula.elements = {};
formula.nAtoms = {};
try
for iFormulaStr = 1:length(formulaStr)
formulaChar = formulaStr(iFormulaStr);
if formulaChar <= 'Z' & formulaChar >= 'A'
nElements = nElements + 1;
formula.elements{nElements} = formulaChar;
formula.nAtoms{nElements} = '0';
elseif formulaChar <= 'z' & formulaChar >= 'a'...
& ((formulaStr(iFormulaStr-1) <= 'Z'& formulaStr(iFormulaStr-1) >= 'A')...
| (formulaStr(iFormulaStr-1) <= 'z'& formulaStr(iFormulaStr-1) >= 'a'))
formula.elements{nElements} = ...
[formula.elements{nElements},formulaChar];
elseif (formulaChar <= '9' & formulaChar >= '0') | formulaChar == '.'
formula.nAtoms{nElements} = ...
[formula.nAtoms{nElements},formulaChar];
else
error('Invalid chemical formula.');
return;
end
end
catch
error('Invalid chemical formula.');
return;
end
for iElements = 1:nElements
formula.nAtoms{iElements} = str2num(formula.nAtoms{iElements});
if formula.nAtoms{iElements} == 0
formula.nAtoms{iElements} = 1;
end
end
%===============================================================
% read f1 and f2 from tables
%===============================================================
formula.f1f2Table = {};
folder='.\AtomicScatteringFactor\';
file1= dir(fullfile(folder,'*.nff'));
DD=file1.name;
for iElements = 1:nElements
% file = fullfile(matlabroot,'toolbox','xrayrefraction',...
% 'AtomicScatteringFactor',lower(formula.elements{iElements}));
TT=formula.elements{iElements};
file = [folder,file1(iElements).name];
try
fid = fopen(file);
fgetl(fid);
catch
error(['Element ''',formula.elements{iElements},...
''' is NOT in the table list.']);
return;
end
table = cell2mat(textscan(fid,'%f %f %f'));
table(find(table(:,1)<29),:) = [];
formula.f1f2Table{iElements} = table;
fclose(fid);
end
%===============================================================
% determine the atomic number and atomic weight
%===============================================================
formula.atomicNumber = {};
formula.atomicWeight = {};
% file = fullfile(matlabroot,'toolbox','xrayrefraction','periodictable.mat');
file='.\periodictable.mat';
load(file);
for iElements = 1:nElements
for iAtomicnum =1:length(elementAbbr)
if strcmp(elementAbbr{iAtomicnum},formula.elements{iElements})
formula.atomicNumber{iElements} = iAtomicnum;
formula.atomicWeight{iElements} = atomicWeight(iAtomicnum);
break;
end
end
end
%===============================================================
% determine molecular weight and number of electrons
%===============================================================
formula.molecularWeight = 0;
formula.numberOfElectrons = 0;
for iElements = 1:nElements
formula.molecularWeight = formula.molecularWeight + ...
formula.nAtoms{iElements}*formula.atomicWeight{iElements};
formula.numberOfElectrons = formula.numberOfElectrons +...
formula.atomicNumber{iElements}*formula.nAtoms{iElements};
end
%===============================================================
% interpolate to get f1 and f2 for given energies
%===============================================================
formula.interpf1 = {};
formula.interpf2 = {};
for iElements = 1:nElements
% formula.interpf1{iElements} = exp(interp1(...
% formula.f1f2Table{iElements}(:,1),...
% log(formula.f1f2Table{iElements}(:,2)),...
% energy'*1000,'cubic'));
% formula.interpf2{iElements} = exp(interp1(...
% formula.f1f2Table{iElements}(:,1),...
% log(formula.f1f2Table{iElements}(:,3)),...
% energy'*1000,'cubic'));
formula.interpf1{iElements} = interp1(...
formula.f1f2Table{iElements}(:,1),...
formula.f1f2Table{iElements}(:,2),...
energy'*1000,'cubic');
formula.interpf2{iElements} = interp1(...
formula.f1f2Table{iElements}(:,1),...
formula.f1f2Table{iElements}(:,3),...
energy'*1000,'cubic');
end
%===============================================================
% calculate dispersion, absorption, critical angle and attenuation length
%===============================================================
% initialize
xresult.formula = formulaStr;
xresult.molecularWeight = formula.molecularWeight;
xresult.numberOfElectrons = formula.numberOfElectrons;
xresult.massDensity = massDensity;
xresult.electronDensity = 1e6*massDensity/formula.molecularWeight*AVOGADRO...
*formula.numberOfElectrons;
xresult.energy = energy';
xresult.wavelength = wavelength;
xresult.dispersion = zeros(length(energy),1);
xresult.absorption = zeros(length(energy),1);
xresult.criticalAngle = zeros(length(energy),1);
xresult.attLength = zeros(length(energy),1);
for iElements = 1:nElements
xresult.dispersion = xresult.dispersion + ...
wavelength.^2/(2*pi)*THOMPSON*AVOGADRO*massDensity*1e6 / ...
formula.molecularWeight * ...
formula.nAtoms{iElements} .* ...
formula.interpf1{iElements};
xresult.absorption = xresult.absorption + ...
wavelength.^2/(2*pi)*THOMPSON*AVOGADRO*massDensity*1e6 / ...
formula.molecularWeight * ...
formula.nAtoms{iElements} .* ...
formula.interpf2{iElements};
end
xresult.criticalAngle = sqrt((2*xresult.dispersion))*180/pi;
xresult.attLength = xresult.wavelength./xresult.absorption/(4*pi);
% assignin('base','formula',formula);
%===============================================================
% plot
%===============================================================
% plot only when energy is a list
if length(energy) == 1
return;
end
switch plotStyle
case 'logxy'
xscale = 'log';
yscale = 'log';
case 'logx'
xscale = 'log';
yscale = 'linear';
case 'logy'
xscale = 'linear';
yscale = 'log';
case 'linear'
xscale = 'linear';
yscale = 'linear';
end
xresultFig = figure(...
'Name',['X-Ray Interactions with ',formulaStr],...
'NumberTitle','off',...
'PaperOrientation','landscape');
subplot(2,2,1);
% plot(xresult.energy,xresult.dispersion,'b-o',...
% 'MarkerEdge','r','MarkerSize',0.1);
plot(xresult.energy,xresult.dispersion);
xlabel('Energy (KeV)');
ylabel('Dispersion');
set(gca,'XScale',xscale,'YScale',yscale);
grid on;
box on;
title('Dispersion');
subplot(2,2,2);
% plot(xresult.energy,xresult.absorption,'b-o',...
% 'MarkerEdge','r','MarkerSize',0.1);
plot(xresult.energy,xresult.absorption);
xlabel('Energy (KeV)');
ylabel('Absorption');
set(gca,'XScale',xscale,'YScale',yscale);
grid on;
box on;
title('Absorption');
subplot(2,2,3);
% plot(xresult.energy,xresult.criticalAngle,'b-o',...
% 'MarkerEdge','r','MarkerSize',0.1);
plot(xresult.energy,xresult.criticalAngle);
xlabel('Energy (KeV)');
ylabel('Critical Angle (degree)');
set(gca,'XScale',xscale,'YScale',yscale);
grid on;
box on;
title('Critical Angle');
subplot(2,2,4);
% plot(xresult.energy,xresult.attLength,'b-o',...
% 'MarkerEdge','r','MarkerSize',0.1);
plot(xresult.energy,xresult.attLength);
xlabel('Energy (KeV)');
ylabel('Attenuation Length (m)');
set(gca,'XScale',xscale,'YScale',yscale);
grid on;
box on;
title('Attenuation Length');
suptitle(['X-Ray Interactions with ',formulaStr,...
', \rho_{mass}=',num2str(xresult.massDensity),'g/cm^3']);完整代码添加QQ1575304183
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