Ab initio thermodynamics of metals: Al and W - art. no. 064305

摘要

We present an ab initio pseudopotential calculation of thermodynamic properties of aluminum and tungsten. The difference of almost one order of magnitude of the experimental linear thermal expansion coefficients of these materials is well reproduced by our calculations and explained in terms of microscopic quantities. The specific heat is reported and compared with available experimental data. Mode-Gruneisen parameters, Debye temperature, and temperature dependence of isothermal and adiabatic bulk modulus as well as the pressure dependence of compressibility complete the work. [References: 36]