|
| << vorige | volgende >> |
Tijdschrift beschrijving
Alle jaargangen van het bijbehorende tijdschrift
Alle afleveringen van het bijbehorende jaargang
Alle artikelen van de bijbehorende aflevering
Details van artikel 7 van 17 gevonden artikelen
| Titel: |
Determining surface free energies of crystals with highly disordered surfaces from simulation |
| Auteur: |
SMITH, PAUL LYNDEN-BELL, R.M. |
| Verschenen in: |
Molecular physics |
| Paginering: | Jaargang 96 (1999) nr. 7 pagina's 1027-1032 |
| Jaar: |
1999-04-10 |
| Inhoud: |
A method for calculating surface free energies by gradually creating slabs from a simulation of bulk crystals is tested for three low index faces of a Lennard-Jones crystal at temperatures up to the melting point. The path by which the interactions between atoms in different slabs are turned off must be chosen with care; here it is done in three stages, first the interaction energy is reduced until the well in the pair potential is considerably less than kT, then the effective particle sizes are reduced and finally the interaction energy is reduced to zero. The results show a slow and steady decrease in the surface free energy with temperature, while both the surface energy and the surface entropy increase rapidly when the upper layers of the crystal disorder. There is no evidence for a first order surface roughening transition although the (111) surface shows a sharper onset of disorder than do the (110) and (100) surfaces. |
| Uitgever: |
Taylor & Francis |
| Bronbestand: |
Elektronische Wetenschappelijke Tijdschriften |
Details van artikel 7 van 17 gevonden artikelen
| << vorige | volgende >> |