Thermodynamic properties of fcc metals at high temperatures

An exact and consistent calculation of the thermodynamic properties of monoatomic f.c.c. crystal at high temp. was carried out. These properties are obtained from the Helmholtz free energy of the crystal F (V,T ) by means of the appropriate thermodynamic relations. It is crucial to the success of th...

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Bibliographic Details
Published in:Physical review. B, Condensed matter Condensed matter, 1981-08, Vol.24 (4), p.1715-1724
Main Authors: MacDonald, Rosemary A., MacDonald, William M.
Format: Article
Language:English
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Summary:An exact and consistent calculation of the thermodynamic properties of monoatomic f.c.c. crystal at high temp. was carried out. These properties are obtained from the Helmholtz free energy of the crystal F (V,T ) by means of the appropriate thermodynamic relations. It is crucial to the success of the calculation that we have been able to obtain the volume dependence of the free energy. F (V,T ) includes the static lattice energy and the vibrational contributions from the harmonic and lowest-order (cubic and quartic) anharmonic terms in perturbation theory evaluated in the high-temp. limit. The atoms interact via an effective nearest-neighbor central-force potential phi (r ). The specific heat at constant volume and at constant pressure, the thermal expansion, the coefficient of linear expansion, the isothermal and adiabatic bulk moduli and the Gruneisen parameters were calculated for the following f.c.c metals: Cu, Ag, Ca, Sr, Al, Pb, Ni. Good agreement with experiment is obtained in all cases. 31 ref.--AA
ISSN:0163-1829
DOI:10.1103/PhysRevB.24.1715