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Density of configurational states from first-principles calculations: The phase diagram of Al-Na surface alloys

Borg, Mikael LU ; Stampfl, C; Mikkelsen, Anders LU ; Gustafson, Johan LU ; Lundgren, Edvin LU ; Scheffler, M and Andersen, Jesper N LU (2005) In ChemPhysChem 6(9). p.1923-1928
Abstract
The structural phases of AlxNa1-x surface alloys have been investigated theoretically and experimentally. We describe the system using a lattice gas Hamiltonian, determined from density functional theory together with Monte Carlo (MC) calculations. The obtained phase diagram reproduces the experiment on a quantitative level. From calculation of the (configurational) density of states by recently introduced Wang-Landau MC algorithm, we derive thermodynamic quantities such as free energy and entropy which are not directly accessible from conventional MC simulations. We accurately reproduce the stoichiometry, as well as the temperature at which an order-disorder phase transition occurs, and demonstrate the crucial role, and magnitude of the... (More)
The structural phases of AlxNa1-x surface alloys have been investigated theoretically and experimentally. We describe the system using a lattice gas Hamiltonian, determined from density functional theory together with Monte Carlo (MC) calculations. The obtained phase diagram reproduces the experiment on a quantitative level. From calculation of the (configurational) density of states by recently introduced Wang-Landau MC algorithm, we derive thermodynamic quantities such as free energy and entropy which are not directly accessible from conventional MC simulations. We accurately reproduce the stoichiometry, as well as the temperature at which an order-disorder phase transition occurs, and demonstrate the crucial role, and magnitude of the configurational entropy. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
phase, phase diagrams, alloys, density functional calculations, surface chemistry, transitions
in
ChemPhysChem
volume
6
issue
9
pages
1923 - 1928
publisher
John Wiley & Sons
external identifiers
  • wos:000231971100047
  • scopus:24944523612
ISSN
1439-7641
DOI
10.1002/cphc.200400612
language
English
LU publication?
yes
id
4ffdd7db-4f10-4df8-b7f9-1cffec27ca3d (old id 224575)
date added to LUP
2007-08-08 13:52:22
date last changed
2017-08-20 03:39:25
@article{4ffdd7db-4f10-4df8-b7f9-1cffec27ca3d,
  abstract     = {The structural phases of AlxNa1-x surface alloys have been investigated theoretically and experimentally. We describe the system using a lattice gas Hamiltonian, determined from density functional theory together with Monte Carlo (MC) calculations. The obtained phase diagram reproduces the experiment on a quantitative level. From calculation of the (configurational) density of states by recently introduced Wang-Landau MC algorithm, we derive thermodynamic quantities such as free energy and entropy which are not directly accessible from conventional MC simulations. We accurately reproduce the stoichiometry, as well as the temperature at which an order-disorder phase transition occurs, and demonstrate the crucial role, and magnitude of the configurational entropy.},
  author       = {Borg, Mikael and Stampfl, C and Mikkelsen, Anders and Gustafson, Johan and Lundgren, Edvin and Scheffler, M and Andersen, Jesper N},
  issn         = {1439-7641},
  keyword      = {phase,phase diagrams,alloys,density functional calculations,surface chemistry,transitions},
  language     = {eng},
  number       = {9},
  pages        = {1923--1928},
  publisher    = {John Wiley & Sons},
  series       = {ChemPhysChem},
  title        = {Density of configurational states from first-principles calculations: The phase diagram of Al-Na surface alloys},
  url          = {http://dx.doi.org/10.1002/cphc.200400612},
  volume       = {6},
  year         = {2005},
}