Evaluating Debye's Model of the Heat Capacity of Aluminum using Gaussian Quadrature Integration

Cephas livier Cabatit! Gabriel Di"on! and #oland Albert #omero National Institute of Physics, University of the Philippines, Diliman, Quezon City 1101

Abstract
Debyes model for heat capacities was evaluated numerically using Gaussian quadrature integration. Evaluating with N = 3 number of points! resulted in ".#$% error from the theoretical heat capacity of &luminum at '$#.() *elvin. +hen compared with the theoretical heat capacities at high temperatures, following the Dulong-.etit law, an error of (./0% was observed.

$% Introduction
1he determination of the specific heat capacities of solids can be traced bac2 to the e3perimental results of Dulong and .etit bac2 in the early ($th century. &t room temperature, the molar heat capacity of solids can be appro3imated to 34, where 4 is the thermodynamic gas constant 5(6. 7ince then, two models have been developed, the Einstein model and the Debye model. 1he Einstein model starts off with the assumption that each atom of the solid vibrates at the same frequency 5(65'6. 1he model is stated as the following equation8

(!
9E is the Einstein temperature, which is proportional to the oscillation frequency of the solid. 1his model fits for relatively high temperatures, and easily approaches the Dulong-.etit law as 1 becomes larger than 9 E. :owever, the model fails for lower temperatures, as it assumes that the solid has a uniform oscillation, as opposed to being the superposition of different harmonic oscillators 5'6. Debye improved on the Einstein model, treating the solids oscillation frequency as the superposition of the normal modes of different harmonic oscillators, those independent oscillators being the atoms of the solid. Debyes e3pression for the heat capacity is given by8

(2 )
9D is the Debye temperature, which is proportional to the frequency of sound waves propagated through the solid. 1his integral does not have a closed form, and as such must be evaluated numerically.

&% Methodology
Gaussian ;uadrature integration was used to evaluate Debyes model since heat capacity curves could be appro3imated using 3rd <rder .olynomials with high accuracy. Gaussian quadrature integration was implemented using the code gauss3w.py ta2en from =omputational .hysics with .ython by >. Newman. 1his utili?ed the @egendre 1he boundaries were ta2en to be from ( * to (/// *. &t /*, the upper limit of integration would e3plode. >eanwhile, (///* is near the melting point of &luminum is $33.0) *.

'% #esults and Discussion

Aigure (. Debyes :eat =apacity =urve for 7olid &luminum using Gaussian ;uadrature

Arom Aigure (, we can say that the curve resembles a typical heat capacity curve. 1o obtain the error of the model evaluated using Gaussian ;uadrature, the group then calculated the heat capacity of the model for an aluminum solid with (/// cm.3 volume at '$#.() *elvin ')B=!, which is ''))./)#C('#' DE*. &fter the group has compared this valuet to the theoretical value for heat capacity at ')B=, which is '0'' DE*, the obtained error was ".#$'C/3##(% which the group considered as acceptable.

(% Conclusion and #ecommendations

Debyes model for heat capacity can be numerically evaluated using the Gaussian quadrature method. Aor &luminium. Aor an aluminium solid with a volume of (/// cm 3, the error with the theoretical value at '$#.() * was appro3imately ".$#%. +hen compared with the results of Dulong-.etit @aw at higher temperatures, the error was (./0%. 7ince the calculation of error was done only for '$#.() * and at $33.0) *, the group recommends that further error testing for other temperatures be done to give a more accurate error calculation.

#eferences
http8EEfarside.ph.ute3as.eduEteachingEsm(ElecturesEnodeC(.html http8EEvallance.chem.o3.ac.u2EpdfsEEinsteinDebye.pdf