The Dilation Contribution to the Heat Capacity of Copper and α-Brass at Elevated Temperatures¹

Ab initiocalculation of the thermal properties of Cu: Performance of the LDA and GGA

“…The results for B 0 (T ) are plotted inFig. 3, from which it can be seen that though, at all temperatures, the absolute value of B 0 (T ) is overestimated by the LDA and underestimated by the GGA, the rate of change of B 0 with temperature is approximately the same for both, and moreover, this rate agrees well with that measured experimentally[21].Fig. 4shows the results for B ′ (T ); it can be seen that B ′ depends noticeably on thetemperature.…”

High-temperature heat contents of three .alpha. brass alloys

“…In each case, the discrepancy is largeapproximately 8%. Measurements of an alpha brass containing 9.7 atomic % zinc by the present authors (1) agreed with Huffstutler and disagreed with Kussmann and Wollenberger. It was decided to extend the measurements to higher zinc alpha brasses.…”

Exchange-correlation errors at harmonic and anharmonic orders: the case of bulk Cu

“…equation of state so as to obtain a 0 , B 0 and B 0 ′ as a function of temperature. Figures 2(a) and (b) show our results for B 0 and ∂B 0 /∂T as a function of temperature, along with the experimental results (Chang and Hultgren 1965). From these figures, it is clear that, yet again, while both the LDA and GGA make relatively large (and opposite) errors in the harmonic quantity, B 0 , the discrepancy between LDA and GGA results and the error relative to experiment are significantly reduced upon looking instead at the anharmonic quantity, ∂B 0 /∂T.…”

“…Variation with temperature, T of (a) the bulk modulus, B 0 and (b) ∂B 0 /∂T, the rate of change of the bulk modulus with temperature. The solid and dashed lines are the results obtained using LDA and GGA, respectively, the dots are experimental points (Chang and Hultgren 1965). Note that though LDA and GGA make relatively large errors in B 0 (T), ∂B 0 /∂T is obtained very accurately.…”