Ab initio thermodynamics of metals: Al and W
Abstract
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-Grüneisen parameters, Debye temperature, and temperature dependence of isothermal and adiabatic bulk modulus as well as the pressure dependence of compressibility complete the work.
- Publication:
-
Physical Review B
- Pub Date:
- February 2001
- DOI:
- 10.1103/PhysRevB.63.064305
- Bibcode:
- 2001PhRvB..63f4305D
- Keywords:
-
- 63.20.Ry;
- 31.15.Ar;
- 31.15.Ew;
- Anharmonic lattice modes;
- Ab initio calculations;
- Density-functional theory