View source for Third year CMP compulsory experiment/Locating the Curie temperature

'''<big><span style="color:blue; ">This is the eighth (and final) section of the third year CMP experiment. You can return to the previous page, [[Third_year_CMP_compulsory_experiment/Determining the heat capacity|Determining the heat capacity]], or go back to the [[Third year CMP compulsory experiment|Introduction]].</span></big>'''

You should have seen in the previous section that the heat capacity becomes strongly peaked in the vicinity of the critical temperature and that the peak became increasingly sharply peaked as the system size was increased &mdash; in fact, Onsager proved that in an infinite system the heat capacity should diverge at <math>T = T_C</math>. In our finite systems, however, not only does the heat capacity not diverge, the Curie temperature changes with system size! This is known as a ''finite size effect''. 

It can be shown, however, that the temperature at which the heat capacity has its maximum must scale according to <math>T_{C, L} = \frac{A}{L} + T_{C,\infty}</math>, where <math>T_{C, L}</math> is the Curie temperature of an <math>L\times L</math>lattice, <math>T_{C,\infty}</math> is the Curie temperature of an infinite lattice, and <math>A</math> is a constant in which we are not especially interested.

'''<big>TASK 8a</big>: A C++ program has been used to run some much longer simulations than would be possible on the college computers in Python. You can view its source code [https://github.com/niallj/ducking-avenger/tree/master/Ising here] if you are interested. Each file contains six columns: <math>T, E, E^2, M, M^2, C</math> (the final five quantities are per spin), and you can read them with the NumPy loadtxt function as before. For each lattice size, plot the C++ data against your data. For ''one'' lattice size, save a PNG of this comparison and add it to your report &mdash; add a legend to the graph to label which is which. To do this, you will need to pass the label="..." keyword to the plot function, then call the legend() function of the axis object (documentation [http://matplotlib.org/api/axes_api.html#matplotlib.axes.Axes.legend here]).'''

==Polynomial fitting==

To find the temperature at which the heat capacity has its maximum, we are going to fit a polynomial to the data in the critical region. NumPy provides the useful [http://docs.scipy.org/doc/numpy/reference/generated/numpy.polyfit.html polyfit] and [http://docs.scipy.org/doc/numpy/reference/generated/numpy.polyval.html#numpy.polyval polyval] functions for this purpose. The usage is as follows:

<pre>
data = np.loadtxt("...") #assume data is now a 2D array containing two columns, T and C
T = data[:,0] #get the first column
C = data[:,1] # get the second column

#first we fit the polynomial to the data
fit = np.polyfit(T, C, 3) # fit a third order polynomial

#now we generate interpolated values of the fitted polynomial over the range of our function
T_min = np.min(T)
T_max = np.max(T)
T_range = np.linspace(T_min, T_max, 1000) #generate 1000 evenly spaced points between T_min and T_max
fitted_C_values = np.polyval(fit, T_range) # use the fit object to generate the corresponding values of C
</pre>

'''<big>TASK 8b</big>: write a script to read the data from a particular file, and plot C vs T, as well as a fitted polynomial. Try changing the degree of the polynomial to improve the fit &mdash; in general, it might be difficult to get a good fit! Attach a PNG of an example fit to your report.'''

===Fitting in a particular temperature range===

Rather than fit to all of the data, we might want to fit in only a particular range. NumPy provides a very powerful way to index arrays based on certain conditions. For example, if we want to extract only those data points which are between a particular <math>T_{\mathrm{min}}</math> and <math>T_{\mathrm{max}}</math>, we can use the following syntax:

<pre>
data = np.loadtxt("...") #assume data is now a 2D array containing two columns, T and C
T = data[:,0] #get the first column
C = data[:,1] # get the second column

Tmin = 0.5 #for example
Tmax = 2.0 #for example

selection = np.logical_and(T > Tmin, T < Tmax) #choose only those rows where both conditions are true
peak_T_values = T[selection]
peak_C_values = C[selection]
</pre>

'''<big>TASK 8c</big>: Modify your script from the previous section. You should still plot the whole temperature range, but fit the polynomial only to the peak of the heat capacity! You should find it easier to get a good fit when restricted to this region.'''

===Finding the peak in C===

Your fitting script should now generate two variables: peak_T_range, containing 1000 equally spaced temperature values between <math>T_{\mathrm{min}}</math> and <math>T_{\mathrm{max}}</math> (whatever you chose those values to be), and fitted_C_values, containing the fitted heat capacity at each of those points. Use the NumPy max function to find the maximum in C. If you store the maximum value of C in the variable Cmax, you can use the following notation to find the corresponding temperature:

<pre>
Cmax = np.max(...)
Tmax = peak_T_range[fitted_C_values == Cmax]
</pre>

'''<big>TASK 8d</big>: find the temperature at which the maximum in C occurs for each datafile that you were given or generated with Python. Make a text file containing two colums: the lattice side length (2,4,8, etc.), and the temperature at which C is a maximum. This is your estimate of <math>T_C</math> for that side length. Make a plot that uses the scaling relation given above to determine <math>T_{C,\infty}</math>. By doing a little research online, you should be able to find the theoretical exact Curie temperature for the infinite 2D Ising lattice. How does your value compare to this? Are you surprised by how good/bad the agreement is? Attach a PNG of this final graph to your report, and discuss briefly what you think the major sources of error are in your estimate.'''

'''<big><span style="color:blue; ">This is the eighth (and final) section of the third year CMP experiment. You can return to the previous page, [[Third_year_CMP_compulsory_experiment/Determining the heat capacity|Determining the heat capacity]], or go back to the [[Third year CMP compulsory experiment|Introduction]].</span></big>'''