Monte-Carlo calculations of thermodynamic properties of fcc metals (bibtex)

by Fulvio Boseglav

Abstract:

The Monte Carlo (MC) method is used to calculate the lattice contributions to the thermodynamic properties of face-centered cubic (fcc) metals. A nearest neighbour (NN) interaction central force Morse potential phi (r) is employed to fcc metals Cu, Ag, Au, Ca, Sr, Al, Pb, and Ni. Classical zero pressure solutions are obtained for the average energy < U >, temperature derivative of pressure (dP/dT)_{V}, heat capacities at constant pressure C_{P} and volume C_{V}, bulk modulus at constant temperature (B_{T}), adiabatic bulk modulus B_{S}, Grüneisen parameter gamma, coefficient of volume expansion beta_{P} and the average square atomic displacement < u^{2} >. The Monte Carlo results for Pb, Al, Cu, Ag, and Au are compared to those of the quasiharmonic (QH) theory, and the lowest order (cubic and quartic, lambda^{2}) as well as the higher order (lambda^{4}) perturbation theories of anharmonicity, except < u^{2} > which is directly compared to experimental data.

Reference:

Fulvio Boseglav, "Monte-Carlo calculations of thermodynamic properties of fcc metals", 1993.

Bibtex Entry:

@bachelorsthesis{1993B, title={Monte-Carlo calculations of thermodynamic properties of fcc metals}, author={Fulvio Boseglav}, month={March}, year={1993}, abstract={The Monte Carlo (MC) method is used to calculate the lattice contributions to the thermodynamic properties of face-centered cubic (fcc) metals. A nearest neighbour (NN) interaction central force Morse potential phi (r) is employed to fcc metals Cu, Ag, Au, Ca, Sr, Al, Pb, and Ni. Classical zero pressure solutions are obtained for the average energy < U >, temperature derivative of pressure (dP/dT)<sub>V</sub>, heat capacities at constant pressure C<sub>P</sub> and volume C<sub>V</sub>, bulk modulus at constant temperature (B<sub>T</sub>), adiabatic bulk modulus B<sub>S</sub>, Grüneisen parameter gamma, coefficient of volume expansion beta<sub>P</sub> and the average square atomic displacement < u<sup>2</sup> >. The Monte Carlo results for Pb, Al, Cu, Ag, and Au are compared to those of the quasiharmonic (QH) theory, and the lowest order (cubic and quartic, lambda<sup>2</sup>) as well as the higher order (lambda<sup>4</sup>) perturbation theories of anharmonicity, except < u<sup>2</sup> > which is directly compared to experimental data.}, note={Supervised by R.C. Shukla} }

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