Perturbation theory of solid-liquid interfacial free energies of bcc metals
Journal Article
·
· Physical Review E
A perturbation theory is used to calculate bcc solid-liquid interfacial free energies of metallic systems with embedded-atom model potentials. As a reference system for bcc crystals we used a single-occupancy cell, hard-sphere bcc system. Good agreements between the perturbation theory results and the corresponding results from simulations are found. The strategy to extract hard-sphere bcc solid-liquid interfacial free energies may have broader applications for other crystal lattices.
- Research Organization:
- Ames Lab., Ames, IA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC)
- DOE Contract Number:
- DE-AC02-07CH11358
- OSTI ID:
- 1060755
- Report Number(s):
- IS-J 7815
- Journal Information:
- Physical Review E, Vol. 86
- Country of Publication:
- United States
- Language:
- English
Similar Records
A unified relation for the solid-liquid interface free energy of pure FCC, BCC, and HCP metals
Solid-liquid interface free energies of pure bcc metals and B2 phases
Extraction of effective solid-liquid interfacial free energies for full 3D solid crystallites from equilibrium MD simulations
Journal Article
·
Thu Apr 14 00:00:00 EDT 2016
· Journal of Chemical Physics
·
OSTI ID:1060755
Solid-liquid interface free energies of pure bcc metals and B2 phases
Journal Article
·
Tue Apr 07 00:00:00 EDT 2015
· Journal of Chemical Physics
·
OSTI ID:1060755
Extraction of effective solid-liquid interfacial free energies for full 3D solid crystallites from equilibrium MD simulations
Journal Article
·
Tue Nov 21 00:00:00 EST 2017
· Journal of Chemical Physics
·
OSTI ID:1060755
+6 more