Analytic equation of state and thermodynamic properties of diamond based on an analytic mean field approach

2009 ◽  
Vol 18 (4) ◽  
pp. 632-636 ◽  
Author(s):  
Yang Wei ◽  
Jiu-xun Sun ◽  
Rong-gang Tian
Open Physics ◽  
2008 ◽  
Vol 6 (3) ◽  
Author(s):  
Ronggang Tian ◽  
Jiuxun Sun ◽  
Wei Yang ◽  
Xinying Xue ◽  
Fei Yu

AbstractThe analytic mean-field approach (AMFP) was applied to study the thermodynamic properties of Zirconium (Zr). The analytic expressions for the Helmholtz free energy, internal energy and equation of state have been derived. The formalism for the case of the Morse potential is used in this work. The four potential parameters are determined by fitting the molar volume of the three phases of Zr. The calculated molar volume of α, β and ω Zr are in fairly good agreement with the available experimental data. The results presented in this paper verify that the AMFP is a useful approach to study the thermodynamic properties of Zr. Furthermore, we predict the variation of the relationship of free energy and internal energy versus the molar volume at various temperatures and the dependence of the bulk modulus, the thermal expansion coefficient and the heat capacity on temperature at zero pressure of α, β and ω Zr.


2008 ◽  
Vol 22 (07) ◽  
pp. 515-525 ◽  
Author(s):  
YANG WEI ◽  
JIU-XUN SUN ◽  
LI-GUO WANG ◽  
RONG-GANG TIAN

The analytic expressions for equation of state and internal energy for the poly-exponential solid have been derived based on the analytic mean-field potential (AMFP) method. The formalism is applied to the fcc C 70 solid. One set of potential parameters are determined through fitting the experimental compression data1 of C 70 up to 1 GPa and at temperature 365 K. The difference between the well depth for C 70 molecules and that for C 60 molecules is fairly small. The thermo-physical properties including the isothermals, thermal expansivity, isochoric heat capacity, Helmholtz free energy and internal energy have been calculated and analyzed. The theoretical results are in good agreement with the experimental data of C 70 solid available. Based on the results of our calculations, we may also predict the behaviors of C 70 at extreme conditions.


2008 ◽  
Vol 63 (5-6) ◽  
pp. 321-328
Author(s):  
Wei Yang ◽  
Jiu-Xun Sun ◽  
Li-Guo Wang

Analytic expressions for the equation of state and internal energy of poly-exponential solids are derived based on the analytic mean field potential (AMFP) method. The formalism is applied to fcc C61D2. Two sets of potential parameters are determined by fitting the experimental compression data of C61D2 up to 1 GPa at 343 and 307 K, respectively. The difference between the two sets of parameters is small. Whereas the difference between the potential of the C61D2 molecules and that of the C60 molecules is fairly prominent, the conclusion is different from that in the literature, and the reason is unclear at present. The thermo-physical properties including the isothermals, thermal expansion, isochoric heat capacity, Helmholtz free energy and internal energy are calculated and analyzed. The theoretical results agree well with the experimental data available for solid C61D2.


2020 ◽  
Vol 101 (3) ◽  
Author(s):  
Anton Motornenko ◽  
Jan Steinheimer ◽  
Volodymyr Vovchenko ◽  
Stefan Schramm ◽  
Horst Stoecker

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