Quasi-harmonic vs. ``exact'' surface free energies of Al: a systematic study employing a new interatomic potential

Details Quasi-harmonic vs. ``exact'' surface free energies of Al: a systematic study employing a new interatomic potential Quasi-harmonic vs. ``exact'' surface free energies of Al: a systematic study employing a new interatomic potential

1999-05-13

arxiv.org/abs/cond-mat/9905187v1

Physics

Condensed Matter

Materials Science

11 pages, 5 ps figures, uses revtex/epsf. to appear on PRB

Scientific paper

10.1103/PhysRevB.60.5055

We discuss a computationally efficient classical many-body potential designed to model the Al-Al interaction in a wide range of bonding geometries. We show that the potential yields results in properties in excellent agreement with experiment and ab initio results for a number of bulk and surface properties, among others for surface and step formation energies, and self-diffusion barriers. As an application, free energy calculations are performed for the Al (100) surface by Monte Carlo thermodynamic integration and the quasi-harmonic approximation. Comparison of the latter approximation with the reference Monte Carlo results provides informations on its range of applicability to surface problems at high temperatures.

Affiliated with

Also associated with

No associations

Rating

Quasi-harmonic vs. ``exact'' surface free energies of Al: a systematic study employing a new interatomic potential does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Quasi-harmonic vs. ``exact'' surface free energies of Al: a systematic study employing a new interatomic potential, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Quasi-harmonic vs. ``exact'' surface free energies of Al: a systematic study employing a new interatomic potential will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-247717